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

• ChemBase编号: 775087
• 分子式: C23H33N3O6
• 平均质量: 447.52462
• 单一同位素质量: 447.23693579
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C1OCCC1)CC2)OCCN1CCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCCCC2)cc(=O)n2c1CCN(CC2)C(=O)C1CCCO1
• InChI: InChI=1S/C23H33N3O6/c1-30-23(29)21-17-7-10-25(22(28)18-6-5-14-31-18)11-12-26(17)20(27)16-19(21)32-15-13-24-8-3-2-4-9-24/h16,18H,2-15H2,1H3
• InChIKey: ZWJAXOVMDQJXIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-3-(oxolane-2-carbonyl)-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 7-oxo-3-(oxolane-2-carbonyl)-9-[2-(piperidin-1-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-9-[2-(1-piperidinyl)ethoxy]-3-(tetrahydro-2-furanylcarbonyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

Provided by Chembridge

• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 0
• Log P: 1.54
• LOG S: -0.93

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 19.93779
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.0480947
• LogD (pH = 7.4): -1.3850923
• Log P: 0.060514327
• 摩尔折射率: 120.5118 cm^3
• 极化性: 45.858784 Å^3
• 极化表面积: 88.62 Å^2