(3S,4R)-1-(4-fluoro-3-methylbenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 845389
• 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)F)C)C[C@H]([C@@H](C1)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1ccc(c(c1)C)F
• InChI: InChI=1S/C20H20FNO4/c1-12-8-14(6-7-18(12)21)19(23)22-10-16(17(11-22)20(24)25)13-4-3-5-15(9-13)26-2/h3-9,16-17H,10-11H2,1-2H3,(H,24,25)/t16-,17+/m0/s1
• InChIKey: WYCMKVHWLMEUNQ-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.092576
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6320825
• LogD (pH = 7.4): -0.050677244
• Log P: 3.0529165
• 摩尔折射率: 94.8441 cm^3
• 极化性: 35.73761 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: 2.52
• LOG S: -3.96
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4