methyl 9-[3-(dimethylamino)propoxy]-7-oxo-3-[2-(piperidin-1-yl)acetyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 386212
• 分子式: C23H36N4O5
• 平均质量: 448.55574
• 单一同位素质量: 448.26857027
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CN1CCCCC1)CC2)OCCCN(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCN(C)C)cc(=O)n2c1CCN(CC2)C(=O)CN1CCCCC1
• InChI: InChI=1S/C23H36N4O5/c1-24(2)9-7-15-32-19-16-20(28)27-14-13-26(12-8-18(27)22(19)23(30)31-3)21(29)17-25-10-5-4-6-11-25/h16H,4-15,17H2,1-3H3
• InChIKey: APQFNCRXNQOTJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-[3-(dimethylamino)propoxy]-7-oxo-3-[2-(piperidin-1-yl)acetyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-[3-(dimethylamino)propoxy]-7-oxo-3-[2-(piperidin-1-yl)acetyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-[3-(dimethylamino)propoxy]-7-oxo-3-(1-piperidinylacetyl)-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): -6.1260595
• LogD (pH = 7.4): -3.0592265
• Log P: -0.43165967
• 摩尔折射率: 125.0665 cm^3
• 极化性: 47.384228 Å^3
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.76
• LOG S: -0.65
• 极化表面积: 84.32 Å^2
• 可自由旋转的化学键: 7