(3S,4S)-4-cyclopropyl-1-[4-(4-methoxyphenyl)-4-oxobutanoyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 673673
• 分子式: C19H23NO5
• 平均质量: 345.38962
• 单一同位素质量: 345.15762284
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCC(=O)c1ccc(cc1)OC)C1CC1)C(=O)O
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C19H23NO5/c1-25-14-6-4-13(5-7-14)17(21)8-9-18(22)20-10-15(12-2-3-12)16(11-20)19(23)24/h4-7,12,15-16H,2-3,8-11H2,1H3,(H,23,24)/t15-,16+/m0/s1
• InChIKey: IHCGAOCPVFBCPL-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9931314
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.26030096
• LogD (pH = 7.4): -1.9072192
• Log P: 1.2557784
• 摩尔折射率: 90.8788 cm^3
• 极化性: 35.306324 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: 1.94
• LOG S: -3.38
• 极化表面积: 83.91 Å^2
• 可自由旋转的化学键: 7