N-[(3S,4R)-1-(3-hydroxy-4-methoxybenzoyl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide

• ChemBase编号: 440595
• 分子式: C23H26N2O4
• 平均质量: 394.46354
• 单一同位素质量: 394.18925732
• SMILES: N1(C(=O)c2cc(c(cc2)OC)O)C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C
• Canonical SMILES: COc1ccc(cc1O)C(=O)N1C[C@H]([C@@H](C1)NC(=O)C1CC1)c1ccc(cc1)C
• InChI: InChI=1S/C23H26N2O4/c1-14-3-5-15(6-4-14)18-12-25(13-19(18)24-22(27)16-7-8-16)23(28)17-9-10-21(29-2)20(26)11-17/h3-6,9-11,16,18-19,26H,7-8,12-13H2,1-2H3,(H,24,27)/t18-,19+/m0/s1
• InChIKey: GZEBMSWZAGLBSE-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(3-hydroxy-4-methoxybenzoyl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[(3S,4R)-1-(3-hydroxy-4-methoxybenzoyl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• 别名: N-[(3S*,4R*)-1-(3-hydroxy-4-methoxybenzoyl)-4-(4-methylphenyl)-3-pyrrolidinyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 9.267359
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6863377
• LogD (pH = 7.4): 2.6806
• Log P: 2.6864114
• 摩尔折射率: 110.2859 cm^3
• 极化性: 42.13168 Å^3
• 极化表面积: 78.87 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: 2
• Log P: 2.31
• LOG S: -4.05
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5