1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(E)-but-2-enedioic acid;(1S,4S)-4-ethoxy-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine

2.1.2 InChI

InChI=1S/C28H38N2O2.C4H4O4/c1-2-31-25-13-12-24(22-9-3-4-10-23(22)25)29-19-16-27(26-11-5-8-18-30-26)17-20-32-28(21-27)14-6-7-15-28;5-3(6)1-2-4(7)8/h3-5,8-11,18,24-25,29H,2,6-7,12-17,19-21H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t24-,25-,27+;/m0./s1

2.1.3 InChI Key

VFGOEMJUCDUQKE-UCTPHWQQSA-N

2.2 Other Identifiers

2.2.1 UNII

DDVNKK01XA

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Ddvnkk01xa

2. 2245827-85-2

3. Refchem:1099420

4. Unii-ddvnkk01xa

5. (1s,4s)-4-ethoxy-n-(2-((r)-9-(pyridin-2-yl)-6-oxaspiro(4.5)decan-9-yl)ethyl)-1,2,3,4-tetrahydronaphthalen-1-amine Fumarate

6. 6-oxaspiro(4.5)decane-9-ethanamine, N-((1s,4s)-4-ethoxy-1,2,3,4-tetrahydro-1-naphthalenyl)-9-(2-pyridinyl)-, (9r)-, (2e)-2-butenedioate (1:1)

7. Schembl20534251

8. Schembl29552134

9. Tegileridine Fumarate [who-dd]

2.4 Create Date

2018-12-15

3 Chemical and Physical Properties

Molecular Formula	C₃₂H₄₂N₂O₆
Molecular Weight	550.7 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	9
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	118
Heavy Atom Count	40
Formal Charge	0
Complexity	711
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

Tegileridine Fumarate

Tegileridine fumarate

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