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

• ChemBase编号: 735561
• 分子式: C24H30N4O5
• 平均质量: 454.5188
• 单一同位素质量: 454.22162008
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1ncccc1)CC2)OCCN1CCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCCCC2)cc(=O)n2c1CCN(CC2)C(=O)c1ccccn1
• InChI: InChI=1S/C24H30N4O5/c1-32-24(31)22-19-8-12-27(23(30)18-7-3-4-9-25-18)13-14-28(19)21(29)17-20(22)33-16-15-26-10-5-2-6-11-26/h3-4,7,9,17H,2,5-6,8,10-16H2,1H3
• InChIKey: UMRAPNWAWTWXIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-9-[2-(piperidin-1-yl)ethoxy]-3-(pyridine-2-carbonyl)-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-(pyridine-2-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-9-[2-(1-piperidinyl)ethoxy]-3-(2-pyridinylcarbonyl)-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): -2.4693902
• LogD (pH = 7.4): -0.8063724
• Log P: 0.6392344
• 摩尔折射率: 124.9137 cm^3
• 极化性: 46.987278 Å^3
• 极化表面积: 92.28 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: 1.23
• LOG S: -2.55
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 6