N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyacetyl)pyrrolidin-3-yl]-2-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

• ChemBase编号: 767524
• 分子式: C20H26N2O5
• 平均质量: 374.43084
• 单一同位素质量: 374.18417194
• SMILES: c1(c2c(oc1C)CCCC2=O)C(=O)N[C@@H]1[C@H](CN(C(=O)COC)C1)C1CC1
• Canonical SMILES: COCC(=O)N1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1c(C)oc2c1C(=O)CCC2
• InChI: InChI=1S/C20H26N2O5/c1-11-18(19-15(23)4-3-5-16(19)27-11)20(25)21-14-9-22(17(24)10-26-2)8-13(14)12-6-7-12/h12-14H,3-10H2,1-2H3,(H,21,25)/t13-,14+/m1/s1
• InChIKey: QIVYIRZCJHCCFO-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyacetyl)pyrrolidin-3-yl]-2-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyacetyl)pyrrolidin-3-yl]-2-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(methoxyacetyl)pyrrolidin-3-yl]-2-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.958747
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22614606
• LogD (pH = 7.4): 0.22614603
• Log P: 0.22614613
• 摩尔折射率: 99.0705 cm^3
• 极化性: 37.44196 Å^3
• 极化表面积: 88.85 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: 1
• Log P: 0.84
• LOG S: -2.65
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 5