methyl 9-[3-(1-methyl-1H-pyrazol-4-yl)propoxy]-3-(3-methyl-2-oxopentanoyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 471849
• 分子式: C24H32N4O6
• 平均质量: 472.53408
• 单一同位素质量: 472.23218476
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C(=O)C(CC)C)CC2)OCCCc1cn(nc1)C)C(=O)OC
• Canonical SMILES: CCC(C(=O)C(=O)N1CCc2n(CC1)c(=O)cc(c2C(=O)OC)OCCCc1cnn(c1)C)C
• InChI: InChI=1S/C24H32N4O6/c1-5-16(2)22(30)23(31)27-9-8-18-21(24(32)33-4)19(13-20(29)28(18)11-10-27)34-12-6-7-17-14-25-26(3)15-17/h13-16H,5-12H2,1-4H3
• InChIKey: OANCAXRVIKMTSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-[3-(1-methyl-1H-pyrazol-4-yl)propoxy]-3-(3-methyl-2-oxopentanoyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(3-methyl-2-oxopentanoyl)-9-[3-(1-methylpyrazol-4-yl)propoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(3-methyl-2-oxopentanoyl)-9-[3-(1-methyl-1H-pyrazol-4-yl)propoxy]-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6106215
• LogD (pH = 7.4): 1.6107434
• Log P: 1.610745
• 摩尔折射率: 138.6314 cm^3
• 极化性: 47.751514 Å^3
• 极化表面积: 111.04 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.29
• LOG S: -4.4
• 极化表面积: 112.73 Å^2
• 可自由旋转的化学键: 8