(3S,4S)-4-cyclopropyl-1-{[3-(difluoromethoxy)phenyl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 364274
• 分子式: C16H19F2NO3
• 平均质量: 311.3237664
• 单一同位素质量: 311.13329991
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)Cc1cc(OC(F)F)ccc1)C(=O)O
• Canonical SMILES: FC(Oc1cccc(c1)CN1C[C@H]([C@@H](C1)C1CC1)C(=O)O)F
• InChI: InChI=1S/C16H19F2NO3/c17-16(18)22-12-3-1-2-10(6-12)7-19-8-13(11-4-5-11)14(9-19)15(20)21/h1-3,6,11,13-14,16H,4-5,7-9H2,(H,20,21)/t13-,14+/m0/s1
• InChIKey: FWPSEMUKGVQXSQ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-{[3-(difluoromethoxy)phenyl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-{[3-(difluoromethoxy)phenyl]methyl}pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[3-(difluoromethoxy)benzyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.245976
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3684682
• LogD (pH = 7.4): 0.36871693
• Log P: 0.36978865
• 摩尔折射率: 76.5187 cm^3
• 极化性: 29.512098 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -5.56
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6