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

• ChemBase编号: 438460
• 分子式: C20H20FNO5
• 平均质量: 373.3749032
• 单一同位素质量: 373.13255097
• SMILES: N1(C(=O)c2cc(c(cc2)OC)F)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)F)OC
• InChI: InChI=1S/C20H20FNO5/c1-26-14-5-3-4-12(8-14)15-10-22(11-16(15)20(24)25)19(23)13-6-7-18(27-2)17(21)9-13/h3-9,15-16H,10-11H2,1-2H3,(H,24,25)/t15-,16+/m0/s1
• InChIKey: JEOPPXBBMOQUCP-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7933471
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.67319643
• LogD (pH = 7.4): -0.88360405
• Log P: 2.3818238
• 摩尔折射率: 96.2661 cm^3
• 极化性: 36.52736 Å^3
• 极化表面积: 76.07 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: 5
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.12
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 5