methyl 7-oxo-3-[2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetyl]-9-(propan-2-yloxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 327373
• 分子式: C24H27N3O6
• 平均质量: 453.48768
• 单一同位素质量: 453.1899856
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CC1NC(=O)c3c1cccc3)CC2)OC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC(C)C)cc(=O)n2c1CCN(CC2)C(=O)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C24H27N3O6/c1-14(2)33-19-13-21(29)27-11-10-26(9-8-18(27)22(19)24(31)32-3)20(28)12-17-15-6-4-5-7-16(15)23(30)25-17/h4-7,13-14,17H,8-12H2,1-3H3,(H,25,30)
• InChIKey: QCZLMONABPFMIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-3-[2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetyl]-9-(propan-2-yloxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-isopropoxy-7-oxo-3-[2-(3-oxo-1,2-dihydroisoindol-1-yl)acetyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-isopropoxy-7-oxo-3-[(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetyl]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• Acid pKa: 14.244797
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3181526
• LogD (pH = 7.4): 0.3181527
• Log P: 0.31815276
• 摩尔折射率: 122.1766 cm^3
• 极化性: 45.744976 Å^3
• 极化表面积: 105.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.22
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 4