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

• ChemBase编号: 366327
• 分子式: C24H31N3O6S
• 平均质量: 489.58444
• 单一同位素质量: 489.19335673
• SMILES: c12c(c(cc(=O)n1CCN(C1CCN(C(=O)OCC)CC1)CC2)OCc1sccc1)C(=O)OC
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCc2n(CC1)c(=O)cc(c2C(=O)OC)OCc1cccs1
• InChI: InChI=1S/C24H31N3O6S/c1-3-32-24(30)26-9-6-17(7-10-26)25-11-8-19-22(23(29)31-2)20(15-21(28)27(19)13-12-25)33-16-18-5-4-14-34-18/h4-5,14-15,17H,3,6-13,16H2,1-2H3
• InChIKey: YSAUTGXYJXZHCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[10-(methoxycarbonyl)-7-oxo-9-(thiophen-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-(thiophen-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-thienylmethoxy)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6699339
• LogD (pH = 7.4): 0.99392736
• Log P: 1.3881311
• 摩尔折射率: 129.9368 cm^3
• 极化性: 49.326668 Å^3
• 极化表面积: 88.62 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: 7
• 质子供体: 0
• Log P: 2.65
• LOG S: -4.42
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 5