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

• ChemBase编号: 404292
• 分子式: C25H31N5O5
• 平均质量: 481.54414
• 单一同位素质量: 481.23251912
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1c(cc([nH]1)C)C)CC2)OCCCc1cn(nc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCc2cnn(c2)C)cc(=O)n2c1CCN(CC2)C(=O)c1[nH]c(cc1C)C
• InChI: InChI=1S/C25H31N5O5/c1-16-12-17(2)27-23(16)24(32)29-8-7-19-22(25(33)34-4)20(13-21(31)30(19)10-9-29)35-11-5-6-18-14-26-28(3)15-18/h12-15,27H,5-11H2,1-4H3
• InChIKey: DGGZPDYTUHHURD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-9-[3-(1-methyl-1H-pyrazol-4-yl)propoxy]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-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-[(3,5-dimethyl-1H-pyrrol-2-yl)carbonyl]-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

• Acid pKa: 15.075795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2003531
• LogD (pH = 7.4): 1.2004753
• Log P: 1.2004769
• 摩尔折射率: 144.9807 cm^3
• 极化性: 49.066048 Å^3
• 极化表面积: 109.76 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: 1
• Log P: 1.37
• LOG S: -6.83
• 极化表面积: 111.45 Å^2
• 可自由旋转的化学键: 7