N-(2H-1,3-benzodioxol-5-ylmethyl)-9-methoxy-7-oxo-3-{spiro[2.4]heptane-1-carbonyl}-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 564168
• 分子式: C27H31N3O6
• 平均质量: 493.55154
• 单一同位素质量: 493.22128573
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C1C3(C1)CCCC3)CC2)OC)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccc3c(c1)OCO3)CCN(CC2)C(=O)C1CC21CCCC2
• InChI: InChI=1S/C27H31N3O6/c1-34-22-13-23(31)30-11-10-29(26(33)18-14-27(18)7-2-3-8-27)9-6-19(30)24(22)25(32)28-15-17-4-5-20-21(12-17)36-16-35-20/h4-5,12-13,18H,2-3,6-11,14-16H2,1H3,(H,28,32)
• InChIKey: XUSUNVFVIOQKML-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-{spiro[2.4]heptane-1-carbonyl}-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-{spiro[2.4]heptane-1-carbonyl}-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-(spiro[2.4]hept-1-ylcarbonyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 14.643319
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.92535496
• LogD (pH = 7.4): 0.92535794
• Log P: 0.925358
• 摩尔折射率: 132.763 cm^3
• 极化性: 50.59984 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: 1.69
• LOG S: -4.1
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 4