(3S,4R)-1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 450676
• 分子式: C21H24FNO4
• 平均质量: 373.4179632
• 单一同位素质量: 373.16893647
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1c(c(c(cc1)OC)C)OC)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: COc1ccc(c(c1C)OC)CN1C[C@H]([C@@H](C1)C(=O)O)c1ccc(cc1)F
• InChI: InChI=1S/C21H24FNO4/c1-13-19(26-2)9-6-15(20(13)27-3)10-23-11-17(18(12-23)21(24)25)14-4-7-16(22)8-5-14/h4-9,17-18H,10-12H2,1-3H3,(H,24,25)/t17-,18+/m0/s1
• InChIKey: CDDZEXXSWGROKW-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(2,4-dimethoxy-3-methylbenzyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.232899
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.80689883
• LogD (pH = 7.4): 0.8026065
• Log P: 0.80805427
• 摩尔折射率: 100.9782 cm^3
• 极化性: 38.754154 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.28
• LOG S: -6.79
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6