(3S,4R)-1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 840263
• Molecular Formular: C20H20ClNO4
• Molecular Mass: 373.8301
• Monoisotopic Mass: 373.10808581
• SMILES: [C@@H]1([C@H](c2c(C)cccc2)CN(C1)Cc1c(cc2c(c1)OCO2)Cl)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1C)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C20H20ClNO4/c1-12-4-2-3-5-14(12)15-9-22(10-16(15)20(23)24)8-13-6-18-19(7-17(13)21)26-11-25-18/h2-7,15-16H,8-11H2,1H3,(H,23,24)/t15-,16+/m0/s1
• InChIKey: GGXAGRUSXHVQEM-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0877573
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2081264
• LogD (pH = 7.4): 1.1937753
• Log P: 1.2086346
• Molar Refractivity: 98.4071 cm^3
• Polarizability: 38.394703 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.11
• LOG S: -7.5
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4