methyl 7-oxo-9-(propan-2-yloxy)-3-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 349273
• 分子式: C24H28N4O4
• 平均质量: 436.50352
• 单一同位素质量: 436.2110554
• SMILES: c12c(c(cc(=O)n1CCN(Cc1n(ccc1)c1cnccc1)CC2)OC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC(C)C)cc(=O)n2c1CCN(CC2)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C24H28N4O4/c1-17(2)32-21-14-22(29)28-13-12-26(11-8-20(28)23(21)24(30)31-3)16-19-7-5-10-27(19)18-6-4-9-25-15-18/h4-7,9-10,14-15,17H,8,11-13,16H2,1-3H3
• InChIKey: YOTCGOKFGGRGEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-9-(propan-2-yloxy)-3-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-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-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-isopropoxy-7-oxo-3-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.3102607
• LogD (pH = 7.4): 1.3880842
• Log P: 1.6826805
• 摩尔折射率: 133.5928 cm^3
• 极化性: 47.28763 Å^3
• 极化表面积: 76.9 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: 2.82
• LOG S: -1.99
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 5