1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-(hydroxymethyl)-4-[(S)-methylsulfinyl]-2-phenylbutanoate

2.1.2 InChI

InChI=1S/C19H27NO4S/c1-25(23)12-9-19(14-21,16-5-3-2-4-6-16)18(22)24-17-13-20-10-7-15(17)8-11-20/h2-6,15,17,21H,7-14H2,1H3/t17-,19-,25-/m0/s1

2.1.3 InChI Key

VGXACJMXDYPFDB-KMEZTADASA-N

2.1.4 Canonical SMILES

CS(=O)CCC(CO)(C1=CC=CC=C1)C(=O)OC2CN3CCC2CC3

2.1.5 Isomeric SMILES

C[S@](=O)CC[C@](CO)(C1=CC=CC=C1)C(=O)O[C@H]2CN3CCC2CC3

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Revatropate

2. Uk-112,166

3. Uk-112,166-04

2.2.2 Depositor-Supplied Synonyms

1. Revatropate

2. 149926-91-0

3. [(3r)-1-azabicyclo[2.2.2]octan-3-yl] (2r)-2-(hydroxymethyl)-4-[(s)-methylsulfinyl]-2-phenylbutanoate

4. Uk-112166

2.3 Create Date

2006-10-24

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₂₇NO₄S
Molecular Weight	365.5 g/mol
XLogP3	1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	8
Exact Mass	365.16607952 g/mol
Monoisotopic Mass	365.16607952 g/mol
Topological Polar Surface Area	86 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	486
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Revatropate