N-(2H-1,3-benzodioxol-5-ylmethyl)-9-methoxy-7-oxo-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 481296
• 分子式: C27H33N3O6
• 平均质量: 495.56742
• 单一同位素质量: 495.23693579
• SMILES: C1(C(C1C(=O)N1CCc2c(c(cc(=O)n2CC1)OC)C(=O)NCc1cc2c(OCO2)cc1)(C)C)(C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccc3c(c1)OCO3)CCN(CC2)C(=O)C1C(C1(C)C)(C)C
• InChI: InChI=1S/C27H33N3O6/c1-26(2)23(27(26,3)4)25(33)29-9-8-17-22(20(34-5)13-21(31)30(17)11-10-29)24(32)28-14-16-6-7-18-19(12-16)36-15-35-18/h6-7,12-13,23H,8-11,14-15H2,1-5H3,(H,28,32)
• InChIKey: AOFSYDHDIMNFJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-9-methoxy-7-oxo-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-9-methoxy-7-oxo-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-9-methoxy-7-oxo-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 14.547673
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0870098
• LogD (pH = 7.4): 1.0870126
• Log P: 1.0870128
• 摩尔折射率: 134.3869 cm^3
• 极化性: 51.318054 Å^3
• 极化表面积: 97.41 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: 6
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.48
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 4