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

• ChemBase编号: 736698
• 分子式: C19H17ClFNO4
• 平均质量: 377.7939832
• 单一同位素质量: 377.08301393
• SMILES: [C@@H]1([C@H](c2cc(F)ccc2)CN(C1)Cc1c(cc2c(c1)OCO2)Cl)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C19H17ClFNO4/c20-16-6-18-17(25-10-26-18)5-12(16)7-22-8-14(15(9-22)19(23)24)11-2-1-3-13(21)4-11/h1-6,14-15H,7-10H2,(H,23,24)/t14-,15+/m0/s1
• InChIKey: MIVAWHOZPOHQSQ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.912504
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8405298
• LogD (pH = 7.4): 0.7827262
• Log P: 0.8393909
• 摩尔折射率: 93.5823 cm^3
• 极化性: 36.36276 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.7
• LOG S: -7.18
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4