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

• ChemBase编号: 587459
• 分子式: C26H39N3O6
• 平均质量: 489.60436
• 单一同位素质量: 489.28388598
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C1CC(OCC1)(C)C)CC2)OCCN1CCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCCCC2)cc(=O)n2c1CCN(CC2)C(=O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C26H39N3O6/c1-26(2)18-19(8-15-35-26)24(31)28-11-7-20-23(25(32)33-3)21(17-22(30)29(20)13-12-28)34-16-14-27-9-5-4-6-10-27/h17,19H,4-16,18H2,1-3H3
• InChIKey: SWVWPUGIKTYWHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2,2-dimethyloxane-4-carbonyl)-7-oxo-9-[2-(piperidin-1-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(2,2-dimethyloxane-4-carbonyl)-7-oxo-9-[2-(piperidin-1-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]-7-oxo-9-[2-(1-piperidinyl)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): -2.3735719
• LogD (pH = 7.4): -0.71056706
• Log P: 0.7350396
• 摩尔折射率: 134.5798 cm^3
• 极化性: 51.35886 Å^3
• 极化表面积: 88.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.3
• LOG S: -2.53
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 6