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

• ChemBase编号: 368596
• 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)CCN1CCCCC1)CC2)OCCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)CCN1CCCCC1
• InChI: InChI=1S/C26H34N4O5/c1-34-26(33)25-21-8-15-29(23(31)9-14-28-12-5-2-6-13-28)16-17-30(21)24(32)19-22(25)35-18-10-20-7-3-4-11-27-20/h3-4,7,11,19H,2,5-6,8-10,12-18H2,1H3
• InChIKey: ZPNKQCQYOTUMHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-3-[3-(piperidin-1-yl)propanoyl]-9-[2-(pyridin-2-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 7-oxo-3-[3-(piperidin-1-yl)propanoyl]-9-[2-(pyridin-2-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-3-[3-(1-piperidinyl)propanoyl]-9-[2-(2-pyridinyl)ethoxy]-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): -2.9674249
• LogD (pH = 7.4): -1.3659848
• Log P: 0.55203414
• 摩尔折射率: 133.5143 cm^3
• 极化性: 50.788258 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: 1.92
• LOG S: -3.03
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 8