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

• ChemBase编号: 476275
• 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)Cc1cc(OC)ccc1)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)CC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1cccc(c1)F
• InChI: InChI=1S/C20H20FNO4/c1-26-16-7-2-4-13(8-16)9-19(23)22-11-17(18(12-22)20(24)25)14-5-3-6-15(21)10-14/h2-8,10,17-18H,9,11-12H2,1H3,(H,24,25)/t17-,18+/m0/s1
• InChIKey: VZCQGRUBZLXANR-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0457845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0540828
• LogD (pH = 7.4): -0.6125628
• Log P: 2.5196605
• 摩尔折射率: 93.8543 cm^3
• 极化性: 36.018803 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