N-[(3S,4R)-1-(2,3-dihydroxybenzoyl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide

• ChemBase编号: 431870
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: N1(C(=O)c2c(c(O)ccc2)O)C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C
• Canonical SMILES: O=C(C1CC1)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)c1cccc(c1O)O
• InChI: InChI=1S/C22H24N2O4/c1-13-5-7-14(8-6-13)17-11-24(12-18(17)23-21(27)15-9-10-15)22(28)16-3-2-4-19(25)20(16)26/h2-8,15,17-18,25-26H,9-12H2,1H3,(H,23,27)/t17-,18+/m0/s1
• InChIKey: XQVJANXJWPNTLO-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(2,3-dihydroxybenzoyl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[(3S,4R)-1-(2,3-dihydroxybenzoyl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• 别名: N-[(3S*,4R*)-1-(2,3-dihydroxybenzoyl)-4-(4-methylphenyl)-3-pyrrolidinyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 8.293083
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.1898239
• LogD (pH = 7.4): 3.1386712
• Log P: 3.1905174
• 摩尔折射率: 105.8036 cm^3
• 极化性: 40.225464 Å^3
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.13
• LOG S: -3.21
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 4