(3S,4R)-1-[2-(2,4-dimethoxyphenyl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 860555
• 分子式: C21H23NO5
• 平均质量: 369.41102
• 单一同位素质量: 369.15762284
• SMILES: N1(C[C@H]([C@@H](C1)c1ccccc1)C(=O)O)C(=O)Cc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)CC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C21H23NO5/c1-26-16-9-8-15(19(11-16)27-2)10-20(23)22-12-17(18(13-22)21(24)25)14-6-4-3-5-7-14/h3-9,11,17-18H,10,12-13H2,1-2H3,(H,24,25)/t17-,18+/m0/s1
• InChIKey: BJWHYPDZAHGQLP-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[2-(2,4-dimethoxyphenyl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[2-(2,4-dimethoxyphenyl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(2,4-dimethoxyphenyl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9658082
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6769515
• LogD (pH = 7.4): -0.95906496
• Log P: 2.2192874
• 摩尔折射率: 100.1011 cm^3
• 极化性: 38.85109 Å^3
• 极化表面积: 76.07 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: 2.64
• LOG S: -4.15
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 6