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

• ChemBase编号: 658205
• 分子式: C26H34N4O5
• 平均质量: 482.57196
• 单一同位素质量: 482.25292021
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CCc1cnccc1)CC2)OCCN1CCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCCCC2)cc(=O)n2c1CCN(CC2)C(=O)CCc1cccnc1
• InChI: InChI=1S/C26H34N4O5/c1-34-26(33)25-21-9-13-29(23(31)8-7-20-6-5-10-27-19-20)14-15-30(21)24(32)18-22(25)35-17-16-28-11-3-2-4-12-28/h5-6,10,18-19H,2-4,7-9,11-17H2,1H3
• InChIKey: FVGQYMNZAINPSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-9-[2-(piperidin-1-yl)ethoxy]-3-[3-(pyridin-3-yl)propanoyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 7-oxo-9-[2-(piperidin-1-yl)ethoxy]-3-[3-(pyridin-3-yl)propanoyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-9-[2-(1-piperidinyl)ethoxy]-3-[3-(3-pyridinyl)propanoyl]-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): -2.5224028
• LogD (pH = 7.4): -0.7688107
• Log P: 0.67811817
• 摩尔折射率: 133.9381 cm^3
• 极化性: 50.862377 Å^3
• 极化表面积: 92.28 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: 1.23
• LOG S: -2.56
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 8