methyl 1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carbonyl]piperidine-2-carboxylate

• ChemBase编号: 390300
• 分子式: C26H31N3O7
• 平均质量: 497.54024
• 单一同位素质量: 497.21620035
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1cc2c(OCO2)cc1)C(=O)N1C(C(=O)OC)CCCC1
• Canonical SMILES: COC(=O)C1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CCN(CC2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H31N3O7/c1-33-22-14-23(30)28-12-11-27(15-17-6-7-20-21(13-17)36-16-35-20)10-8-18(28)24(22)25(31)29-9-4-3-5-19(29)26(32)34-2/h6-7,13-14,19H,3-5,8-12,15-16H2,1-2H3
• InChIKey: CFDWOYXJTSIJHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-9-methoxy-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carbonyl]piperidine-2-carboxylate
• IUPAC传统名: methyl 1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-9-methoxy-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carbonyl]piperidine-2-carboxylate
• 别名: methyl 1-{[3-(1,3-benzodioxol-5-ylmethyl)-9-methoxy-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepin-10-yl]carbonyl}-2-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.6233352
• LogD (pH = 7.4): 0.69011486
• Log P: 0.8160656
• 摩尔折射率: 132.3068 cm^3
• 极化性: 50.585308 Å^3
• 极化表面积: 97.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.01
• LOG S: -1.81
• 极化表面积: 99.54 Å^2
• 可自由旋转的化学键: 4