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

• ChemBase编号: 380144
• 分子式: C20H20FNO4
• 平均质量: 357.3755032
• 单一同位素质量: 357.13763635
• SMILES: N1(C(=O)c2cc(c(cc2)OC)C)C[C@H]([C@@H](C1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: COc1ccc(cc1C)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccc(cc1)F
• InChI: InChI=1S/C20H20FNO4/c1-12-9-14(5-8-18(12)26-2)19(23)22-10-16(17(11-22)20(24)25)13-3-6-15(21)7-4-13/h3-9,16-17H,10-11H2,1-2H3,(H,24,25)/t16-,17+/m0/s1
• InChIKey: OOHNVEFLMXXCNJ-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9732718
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5177509
• LogD (pH = 7.4): -0.12128637
• Log P: 3.0529165
• 摩尔折射率: 94.8441 cm^3
• 极化性: 35.737167 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