methyl 9-(cyclopentyloxy)-7-oxo-3-[4-(2-oxopyrrolidin-1-yl)benzoyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 625648
• 分子式: C27H31N3O6
• 平均质量: 493.55154
• 单一同位素质量: 493.22128573
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1ccc(N3C(=O)CCC3)cc1)CC2)OC1CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(CC2)C(=O)c1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C27H31N3O6/c1-35-27(34)25-21-12-14-28(15-16-30(21)24(32)17-22(25)36-20-5-2-3-6-20)26(33)18-8-10-19(11-9-18)29-13-4-7-23(29)31/h8-11,17,20H,2-7,12-16H2,1H3
• InChIKey: QWDDIQIWBWEBDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(cyclopentyloxy)-7-oxo-3-[4-(2-oxopyrrolidin-1-yl)benzoyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-(cyclopentyloxy)-7-oxo-3-[4-(2-oxopyrrolidin-1-yl)benzoyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-(cyclopentyloxy)-7-oxo-3-[4-(2-oxo-1-pyrrolidinyl)benzoyl]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 1.285527
• LogD (pH = 7.4): 1.2855271
• Log P: 1.2855271
• 摩尔折射率: 134.5689 cm^3
• 极化性: 50.516933 Å^3
• 极化表面积: 96.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5

Provided by Chembridge

• 质子供体: 0
• Log P: 2.69
• LOG S: -4.22
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6