(3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-{2-[(cyclopropylmethyl)sulfanyl]acetyl}pyrrolidine-3-carboxylic acid

• ChemBase ID: 630522
• Molecular Formular: C18H21NO5S
• Molecular Mass: 363.42804
• Monoisotopic Mass: 363.11404378
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CSCC1CC1)c1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2)CSCC1CC1
• InChI: InChI=1S/C18H21NO5S/c20-17(9-25-8-11-1-2-11)19-6-13(14(7-19)18(21)22)12-3-4-15-16(5-12)24-10-23-15/h3-5,11,13-14H,1-2,6-10H2,(H,21,22)/t13-,14+/m0/s1
• InChIKey: CDZCMBVGYDMQLD-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-{2-[(cyclopropylmethyl)sulfanyl]acetyl}pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-{2-[(cyclopropylmethyl)sulfanyl]acetyl}pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(1,3-benzodioxol-5-yl)-1-{[(cyclopropylmethyl)thio]acetyl}pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7647543
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.12234575
• LogD (pH = 7.4): -1.6643174
• Log P: 1.6138974
• Molar Refractivity: 92.6911 cm^3
• Polarizability: 36.439934 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.62
• LOG S: -4.09
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 6