methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-7-oxo-3-(5-oxopyrrolidine-3-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 388407
• 分子式: C25H27N3O6
• 平均质量: 465.49838
• 单一同位素质量: 465.1899856
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C1CC(=O)NC1)CC2)OC1Cc2c(C1)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2Cc3c(C2)cccc3)cc(=O)n2c1CCN(CC2)C(=O)C1CNC(=O)C1
• InChI: InChI=1S/C25H27N3O6/c1-33-25(32)23-19-6-7-27(24(31)17-12-21(29)26-14-17)8-9-28(19)22(30)13-20(23)34-18-10-15-4-2-3-5-16(15)11-18/h2-5,13,17-18H,6-12,14H2,1H3,(H,26,29)
• InChIKey: SOBKSQPHQVEHED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-7-oxo-3-(5-oxopyrrolidine-3-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-7-oxo-3-(5-oxopyrrolidine-3-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-7-oxo-3-[(5-oxo-3-pyrrolidinyl)carbonyl]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• Acid pKa: 13.944142
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.11695039
• LogD (pH = 7.4): -0.11695036
• Log P: -0.11695025
• 摩尔折射率: 124.6585 cm^3
• 极化性: 46.923897 Å^3
• 极化表面积: 105.25 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: 1
• Log P: 1.82
• LOG S: -1.75
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 4