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

• ChemBase编号: 858740
• 分子式: C27H35N3O6
• 平均质量: 497.5833
• 单一同位素质量: 497.25258586
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccc(OC(C)C)cc1)OCC1CN(C(=O)C1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCC2CC(=O)N(C2)C)cc(=O)n2c1CCN(CC2)Cc1ccc(cc1)OC(C)C
• InChI: InChI=1S/C27H35N3O6/c1-18(2)36-21-7-5-19(6-8-21)16-29-10-9-22-26(27(33)34-4)23(14-25(32)30(22)12-11-29)35-17-20-13-24(31)28(3)15-20/h5-8,14,18,20H,9-13,15-17H2,1-4H3
• InChIKey: AFXYZLBLRKWUCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-[(1-methyl-5-oxopyrrolidin-3-yl)methoxy]-7-oxo-3-{[4-(propan-2-yloxy)phenyl]methyl}-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[(4-isopropoxyphenyl)methyl]-9-[(1-methyl-5-oxopyrrolidin-3-yl)methoxy]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(4-isopropoxybenzyl)-9-[(1-methyl-5-oxo-3-pyrrolidinyl)methoxy]-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): -0.9536532
• LogD (pH = 7.4): 0.6645836
• Log P: 0.99365675
• 摩尔折射率: 137.7778 cm^3
• 极化性: 52.435944 Å^3
• 极化表面积: 88.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.57
• LOG S: -2.22
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 7