methyl 1-{3-ethyl-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: 498356
• 分子式: C20H29N3O5
• 平均质量: 391.46136
• 单一同位素质量: 391.21072104
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)CC)C(=O)N1C(C(=O)OC)CCCC1
• Canonical SMILES: CCN1CCc2n(CC1)c(=O)cc(c2C(=O)N1CCCCC1C(=O)OC)OC
• InChI: InChI=1S/C20H29N3O5/c1-4-21-10-8-14-18(16(27-2)13-17(24)22(14)12-11-21)19(25)23-9-6-5-7-15(23)20(26)28-3/h13,15H,4-12H2,1-3H3
• InChIKey: KHFVZNZABIQVKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{3-ethyl-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-ethyl-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-ethyl-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): -1.8466377
• LogD (pH = 7.4): -0.3754389
• Log P: -0.17483301
• 摩尔折射率: 106.6759 cm^3
• 极化性: 40.35209 Å^3
• 极化表面积: 79.39 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: 0
• Log P: 1.22
• LOG S: -1.16
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 2