(3S,4R)-4-(3-fluorophenyl)-1-(2-methoxy-5-methylbenzoyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 777520
• 分子式: C20H20FNO4
• 平均质量: 357.3755032
• 单一同位素质量: 357.13763635
• SMILES: N1(C(=O)c2c(ccc(c2)C)OC)C[C@H]([C@@H](C1)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: COc1ccc(cc1C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1cccc(c1)F)C
• InChI: InChI=1S/C20H20FNO4/c1-12-6-7-18(26-2)15(8-12)19(23)22-10-16(17(11-22)20(24)25)13-4-3-5-14(21)9-13/h3-9,16-17H,10-11H2,1-2H3,(H,24,25)/t16-,17+/m0/s1
• InChIKey: XGBKAXCVMJHSFW-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-fluorophenyl)-1-(2-methoxy-5-methylbenzoyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(3-fluorophenyl)-1-(2-methoxy-5-methylbenzoyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(3-fluorophenyl)-1-(2-methoxy-5-methylbenzoyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.096597
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6359237
• LogD (pH = 7.4): -0.0481598
• Log P: 3.0529165
• 摩尔折射率: 94.8441 cm^3
• 极化性: 35.738304 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: 2.71
• LOG S: -4.12
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4