(3S,4R)-4-(3-fluorophenyl)-1-(4-methoxy-2-methylbenzoyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 625397
• 分子式: C20H20FNO4
• 平均质量: 357.3755032
• 单一同位素质量: 357.13763635
• SMILES: N1(C(=O)c2c(cc(cc2)OC)C)C[C@H]([C@@H](C1)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1cccc(c1)F
• InChI: InChI=1S/C20H20FNO4/c1-12-8-15(26-2)6-7-16(12)19(23)22-10-17(18(11-22)20(24)25)13-4-3-5-14(21)9-13/h3-9,17-18H,10-11H2,1-2H3,(H,24,25)/t17-,18+/m0/s1
• InChIKey: VQWIWVVYPFIUBJ-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-fluorophenyl)-1-(4-methoxy-2-methylbenzoyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(3-fluorophenyl)-1-(4-methoxy-2-methylbenzoyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(3-fluorophenyl)-1-(4-methoxy-2-methylbenzoyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9739907
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5184417
• LogD (pH = 7.4): -0.120884895
• Log P: 3.0529165
• 摩尔折射率: 94.8441 cm^3
• 极化性: 35.73725 Å^3
• 极化表面积: 66.84 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: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.33
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4