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

• ChemBase编号: 315666
• 分子式: C27H35N3O5
• 平均质量: 481.5839
• 单一同位素质量: 481.25767124
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CN1CCCCC1)CC2)OCCCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2ccccc2)cc(=O)n2c1CCN(CC2)C(=O)CN1CCCCC1
• InChI: InChI=1S/C27H35N3O5/c1-34-27(33)26-22-12-15-29(25(32)20-28-13-6-3-7-14-28)16-17-30(22)24(31)19-23(26)35-18-8-11-21-9-4-2-5-10-21/h2,4-5,9-10,19H,3,6-8,11-18,20H2,1H3
• InChIKey: SPXSWNSTRFGCBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-9-(3-phenylpropoxy)-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 7-oxo-9-(3-phenylpropoxy)-3-[2-(piperidin-1-yl)acetyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-9-(3-phenylpropoxy)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.37601396
• LogD (pH = 7.4): 1.3650475
• Log P: 1.9474391
• 摩尔折射率: 136.1506 cm^3
• 极化性: 51.670204 Å^3
• 极化表面积: 79.39 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: 6
• 质子供体: 0
• Log P: 3.79
• LOG S: -3.79
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 8