(3S,4R)-1-[4-(4-methoxyphenyl)-4-oxobutanoyl]-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 581882
• 分子式: C22H23NO5
• 平均质量: 381.42172
• 单一同位素质量: 381.15762284
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCC(=O)c1ccc(cc1)OC)c1ccccc1)C(=O)O
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C22H23NO5/c1-28-17-9-7-16(8-10-17)20(24)11-12-21(25)23-13-18(19(14-23)22(26)27)15-5-3-2-4-6-15/h2-10,18-19H,11-14H2,1H3,(H,26,27)/t18-,19+/m0/s1
• InChIKey: LTFDPYANKUKVKL-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0553017
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6652542
• LogD (pH = 7.4): -1.0047766
• Log P: 2.1217206
• 摩尔折射率: 103.6264 cm^3
• 极化性: 40.07063 Å^3
• 极化表面积: 83.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.52
• 极化表面积: 83.91 Å^2
• 可自由旋转的化学键: 7