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

• ChemBase编号: 492881
• 分子式: C25H30N4O6
• 平均质量: 482.5289
• 单一同位素质量: 482.2165347
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C1CN(C(=O)C1)C(C)C)CC2)OCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)C1CC(=O)N(C1)C(C)C
• InChI: InChI=1S/C25H30N4O6/c1-16(2)29-14-17(12-21(29)30)24(32)27-9-7-19-23(25(33)34-3)20(13-22(31)28(19)11-10-27)35-15-18-6-4-5-8-26-18/h4-6,8,13,16-17H,7,9-12,14-15H2,1-3H3
• InChIKey: RJFYWZJMNBCDAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-3-[5-oxo-1-(propan-2-yl)pyrrolidine-3-carbonyl]-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-isopropyl-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-isopropyl-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): -0.652283
• LogD (pH = 7.4): -0.6445086
• Log P: -0.6444085
• 摩尔折射率: 128.3087 cm^3
• 极化性: 48.75585 Å^3
• 极化表面积: 109.35 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: 1.48
• LOG S: -2.53
• 极化表面积: 111.04 Å^2
• 可自由旋转的化学键: 5