(3S,4R)-1-[2-(4-fluorophenyl)acetyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 790468
• 分子式: C20H20FNO4
• 平均质量: 357.3755032
• 单一同位素质量: 357.13763635
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)Cc1ccc(F)cc1)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H20FNO4/c1-26-16-4-2-3-14(10-16)17-11-22(12-18(17)20(24)25)19(23)9-13-5-7-15(21)8-6-13/h2-8,10,17-18H,9,11-12H2,1H3,(H,24,25)/t17-,18+/m0/s1
• InChIKey: ZGYCIYJZSSJKKF-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[2-(4-fluorophenyl)acetyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[2-(4-fluorophenyl)acetyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(4-fluorophenyl)acetyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0121183
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0218093
• LogD (pH = 7.4): -0.63241774
• Log P: 2.5196605
• 摩尔折射率: 93.8543 cm^3
• 极化性: 36.018814 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.28
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5