(3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-[3-(methylsulfanyl)propanoyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 738618
• Molecular Formular: C16H19NO5S
• Molecular Mass: 337.39076
• Monoisotopic Mass: 337.09839371
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCSC)c1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: CSCCC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H19NO5S/c1-23-5-4-15(18)17-7-11(12(8-17)16(19)20)10-2-3-13-14(6-10)22-9-21-13/h2-3,6,11-12H,4-5,7-9H2,1H3,(H,19,20)/t11-,12+/m0/s1
• InChIKey: XLTAQJQBDGACKM-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-[3-(methylsulfanyl)propanoyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(2H-1,3-benzodioxol-5-yl)-1-[3-(methylsulfanyl)propanoyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(1,3-benzodioxol-5-yl)-1-[3-(methylthio)propanoyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9164443
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2081848
• LogD (pH = 7.4): -1.8233523
• Log P: 1.3816668
• Molar Refractivity: 85.3009 cm^3
• Polarizability: 33.48961 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.94
• LOG S: -3.32
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5