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

• ChemBase编号: 670122
• 分子式: C22H23NO4
• 平均质量: 365.42232
• 单一同位素质量: 365.16270822
• SMILES: C1(C(=O)N2C[C@H]([C@@H](C2)c2cc(OC)ccc2)C(=O)O)(CC1)c1ccccc1
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C22H23NO4/c1-27-17-9-5-6-15(12-17)18-13-23(14-19(18)20(24)25)21(26)22(10-11-22)16-7-3-2-4-8-16/h2-9,12,18-19H,10-11,13-14H2,1H3,(H,24,25)/t18-,19+/m0/s1
• InChIKey: LGMQJCWRHMKQLO-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(3-methoxyphenyl)-1-(1-phenylcyclopropanecarbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(3-methoxyphenyl)-1-(1-phenylcyclopropanecarbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(3-methoxyphenyl)-1-[(1-phenylcyclopropyl)carbonyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2295203
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7214448
• LogD (pH = 7.4): -9.217946E-4
• Log P: 3.0122333
• 摩尔折射率: 100.9112 cm^3
• 极化性: 39.27413 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: 3.12
• LOG S: -4.53
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5