methyl 9-(cyclopentyloxy)-3-(6-methylpyridine-3-carbonyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 470659
• 分子式: C23H27N3O5
• 平均质量: 425.47758
• 单一同位素质量: 425.19507098
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1cnc(cc1)C)CC2)OC1CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(CC2)C(=O)c1ccc(nc1)C
• InChI: InChI=1S/C23H27N3O5/c1-15-7-8-16(14-24-15)22(28)25-10-9-18-21(23(29)30-2)19(31-17-5-3-4-6-17)13-20(27)26(18)12-11-25/h7-8,13-14,17H,3-6,9-12H2,1-2H3
• InChIKey: VZHANTUWUPDVSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(cyclopentyloxy)-3-(6-methylpyridine-3-carbonyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-(cyclopentyloxy)-3-(6-methylpyridine-3-carbonyl)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-(cyclopentyloxy)-3-[(6-methyl-3-pyridinyl)carbonyl]-7-oxo-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.84176314
• LogD (pH = 7.4): 0.8700715
• Log P: 0.8704455
• 摩尔折射率: 116.1293 cm^3
• 极化性: 43.545044 Å^3
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.57
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 4