methyl 3-[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 336391
• 分子式: C26H32N4O6
• 平均质量: 496.55548
• 单一同位素质量: 496.23218476
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C1CN(C(=O)C1)CC(C)C)CC2)OCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)C1CN(C(=O)C1)CC(C)C
• InChI: InChI=1S/C26H32N4O6/c1-17(2)14-29-15-18(12-22(29)31)25(33)28-9-7-20-24(26(34)35-3)21(13-23(32)30(20)11-10-28)36-16-19-6-4-5-8-27-19/h4-6,8,13,17-18H,7,9-12,14-16H2,1-3H3
• InChIKey: BJIYVFKOKFURNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[1-(2-methylpropyl)-5-oxopyrrolidine-3-carbonyl]-7-oxo-9-(pyridin-2-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(1-isobutyl-5-oxo-3-pyrrolidinyl)carbonyl]-7-oxo-9-(2-pyridinylmethoxy)-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): -0.18136285
• LogD (pH = 7.4): -0.17358842
• Log P: -0.17348833
• 摩尔折射率: 132.8855 cm^3
• 极化性: 50.587814 Å^3
• 极化表面积: 109.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.1
• LOG S: -2.44
• 极化表面积: 111.04 Å^2
• 可自由旋转的化学键: 6