ethyl 4-[10-(methoxycarbonyl)-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-3-yl]piperidine-1-carboxylate

• ChemBase编号: 546004
• 分子式: C25H32N4O6
• 平均质量: 484.54478
• 单一同位素质量: 484.23218476
• SMILES: c12c(c(cc(=O)n1CCN(C1CCN(C(=O)OCC)CC1)CC2)OCc1ncccc1)C(=O)OC
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCc2n(CC1)c(=O)cc(c2C(=O)OC)OCc1ccccn1
• InChI: InChI=1S/C25H32N4O6/c1-3-34-25(32)28-11-7-19(8-12-28)27-13-9-20-23(24(31)33-2)21(16-22(30)29(20)15-14-27)35-17-18-6-4-5-10-26-18/h4-6,10,16,19H,3,7-9,11-15,17H2,1-2H3
• InChIKey: HSVFHUYLGJOWEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[10-(methoxycarbonyl)-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-3-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[10-(methoxycarbonyl)-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-3-yl]piperidine-1-carboxylate
• 别名: methyl 3-[1-(ethoxycarbonyl)-4-piperidinyl]-7-oxo-9-(2-pyridinylmethoxy)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.7268901
• LogD (pH = 7.4): -0.05525462
• Log P: 0.33904925
• 摩尔折射率: 130.3678 cm^3
• 极化性: 49.74364 Å^3
• 极化表面积: 101.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.5
• LOG S: -3.69
• 极化表面积: 103.2 Å^2
• 可自由旋转的化学键: 5