methyl 1-[3-(2H-1,3-benzodioxol-4-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: 342781
• 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(Cc1c3OCOc3ccc1)CC2)C(=O)N1C(C(=O)OC)CCCC1
• Canonical SMILES: COC(=O)C1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CCN(CC2)Cc1cccc2c1OCO2
• InChI: InChI=1S/C26H31N3O7/c1-33-21-14-22(30)28-13-12-27(15-17-6-5-8-20-24(17)36-16-35-20)11-9-18(28)23(21)25(31)29-10-4-3-7-19(29)26(32)34-2/h5-6,8,14,19H,3-4,7,9-13,15-16H2,1-2H3
• InChIKey: UCWSJJOAEKURBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[3-(2H-1,3-benzodioxol-4-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-4-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-4-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): -0.49938297
• LogD (pH = 7.4): 0.71942645
• Log P: 0.8160656
• 摩尔折射率: 132.3068 cm^3
• 极化性: 50.58554 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: -2.19
• 极化表面积: 99.54 Å^2
• 可自由旋转的化学键: 4