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

• ChemBase编号: 563155
• 分子式: C22H33N3O5
• 平均质量: 419.51452
• 单一同位素质量: 419.24202117
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)CC(C)C)C(=O)N1C(C(=O)OC)CCCC1
• Canonical SMILES: COC(=O)C1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CCN(CC2)CC(C)C
• InChI: InChI=1S/C22H33N3O5/c1-15(2)14-23-10-8-16-20(18(29-3)13-19(26)24(16)12-11-23)21(27)25-9-6-5-7-17(25)22(28)30-4/h13,15,17H,5-12,14H2,1-4H3
• InChIKey: CJZOOYHTEHGWIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[9-methoxy-3-(2-methylpropyl)-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-[9-methoxy-3-(2-methylpropyl)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carbonyl]piperidine-2-carboxylate
• 别名: methyl 1-[(3-isobutyl-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5625647
• LogD (pH = 7.4): 0.1678142
• Log P: 0.7126622
• 摩尔折射率: 115.6715 cm^3
• 极化性: 44.019764 Å^3
• 极化表面积: 79.39 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: 6
• 质子供体: 0
• Log P: 2.0
• LOG S: -2.19
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 3