(3S,4S)-1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 480091
• 分子式: C19H25NO4
• 平均质量: 331.4061
• 单一同位素质量: 331.17835829
• SMILES: C1(C(=O)N2C[C@H]([C@@H](C2)C(C)C)C(=O)O)(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1)C(=O)N1C[C@H]([C@@H](C1)C(C)C)C(=O)O
• InChI: InChI=1S/C19H25NO4/c1-12(2)15-10-20(11-16(15)17(21)22)18(23)19(8-9-19)13-4-6-14(24-3)7-5-13/h4-7,12,15-16H,8-11H2,1-3H3,(H,21,22)/t15-,16+/m0/s1
• InChIKey: LEPZOKWMMGCSAY-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-isopropyl-1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-isopropyl-1-{[1-(4-methoxyphenyl)cyclopropyl]carbonyl}-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.3486037
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4308203
• LogD (pH = 7.4): -0.3170643
• Log P: 2.610017
• 摩尔折射率: 89.9658 cm^3
• 极化性: 35.218 Å^3
• 极化表面积: 66.84 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: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.84
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5