(3S,4R)-1-(1-carbamoylcyclopropanecarbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 708632
• 分子式: C17H20N2O5
• 平均质量: 332.3511
• 单一同位素质量: 332.13722175
• SMILES: C1(C(=O)N2C[C@H]([C@@H](C2)c2cc(OC)ccc2)C(=O)O)(CC1)C(=O)N
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C17H20N2O5/c1-24-11-4-2-3-10(7-11)12-8-19(9-13(12)14(20)21)16(23)17(5-6-17)15(18)22/h2-4,7,12-13H,5-6,8-9H2,1H3,(H2,18,22)(H,20,21)/t12-,13+/m0/s1
• InChIKey: HXAHNBKYEVFQDP-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(1-carbamoylcyclopropanecarbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(1-carbamoylcyclopropanecarbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-{[1-(aminocarbonyl)cyclopropyl]carbonyl}-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.079415
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1702229
• LogD (pH = 7.4): -2.8485856
• Log P: 0.26317927
• 摩尔折射率: 84.3556 cm^3
• 极化性: 32.819393 Å^3
• 极化表面积: 109.93 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: 5
• 质子供体: 2
• Log P: -0.33
• LOG S: -2.65
• 极化表面积: 109.93 Å^2
• 可自由旋转的化学键: 5