1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(2,8-dimethyl-1-thia-3,8-diazaspiro[4.5]decan-3-yl)-3-(1H-indol-3-yl)propan-1-one

2.1.2 InChI

InChI=1S/C20H27N3OS/c1-15-23(14-20(25-15)9-11-22(2)12-10-20)19(24)8-7-16-13-21-18-6-4-3-5-17(16)18/h3-6,13,15,21H,7-12,14H2,1-2H3

2.1.3 InChI Key

XWMHYQATSBWUNT-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1N(CC2(S1)CCN(CC2)C)C(=O)CCC3=CNC4=CC=CC=C43

2.2 Other Identifiers

2.2.1 UNII

AAE07Z061B

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Af710 Compound

2. Af710b Compound

2.3.2 Depositor-Supplied Synonyms

1. Af-710b

2. Anavex 3-71

3. Aae07z061b

4. 1235733-73-9

5. 1-propanone, 1-(2,8-dimethyl-1-thia-3,8-diazaspiro(4.5)dec-3-yl)-3-(1h-indol-3-yl)-

6. Unii-aae07z061b

7. Schembl1326705

8. Sb17189

9. 1-(2,8-dimethyl-1-thia-3,8-diazaspiro[4.5]dec-3-yl)-3-(1h-indol-3-yl) Propan-1-one

2.4 Create Date

2012-08-19

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₇N₃OS
Molecular Weight	357.5 g/mol
XLogP3	3.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	357.18748367 g/mol
Monoisotopic Mass	357.18748367 g/mol
Topological Polar Surface Area	64.6 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	491
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

AF710B