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

• ChemBase编号: 574783
• 分子式: C27H33N3O6
• 平均质量: 495.56742
• 单一同位素质量: 495.23693579
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C(N1CCOCC1)C)CC2)OC1Cc2c(C1)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2Cc3c(C2)cccc3)cc(=O)n2c1CCN(CC2)C(=O)C(N1CCOCC1)C
• InChI: InChI=1S/C27H33N3O6/c1-18(28-11-13-35-14-12-28)26(32)29-8-7-22-25(27(33)34-2)23(17-24(31)30(22)10-9-29)36-21-15-19-5-3-4-6-20(19)16-21/h3-6,17-18,21H,7-16H2,1-2H3
• InChIKey: DIZMOJAGJSQRSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-3-[2-(morpholin-4-yl)propanoyl]-7-oxo-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)-3-[2-(morpholin-4-yl)propanoyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-(2,3-dihydro-1H-inden-2-yloxy)-3-[2-(4-morpholinyl)propanoyl]-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): 0.5201714
• LogD (pH = 7.4): 1.087251
• Log P: 1.1024237
• 摩尔折射率: 135.9558 cm^3
• 极化性: 51.581093 Å^3
• 极化表面积: 88.62 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: 7
• 质子供体: 0
• Log P: 2.39
• LOG S: -1.63
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 5