methyl 9-[(1-methylpiperidin-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: 395857
• 分子式: C28H39N3O5
• 平均质量: 497.62636
• 单一同位素质量: 497.28897136
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccc(OC(C)C)cc1)OCC1CN(CCC1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCC2CCCN(C2)C)cc(=O)n2c1CCN(CC2)Cc1ccc(cc1)OC(C)C
• InChI: InChI=1S/C28H39N3O5/c1-20(2)36-23-9-7-21(8-10-23)18-30-13-11-24-27(28(33)34-4)25(16-26(32)31(24)15-14-30)35-19-22-6-5-12-29(3)17-22/h7-10,16,20,22H,5-6,11-15,17-19H2,1-4H3
• InChIKey: WLYYZGBLNGEFHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-[(1-methylpiperidin-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-methylpiperidin-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-3-piperidinyl)methoxy]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

Provided by Chembridge

• LOG S: -3.04
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 0
• Log P: 3.51

JChem

• 摩尔折射率: 142.7533 cm^3
• 极化性: 54.568745 Å^3
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.9019659
• LogD (pH = 7.4): 0.10526142
• Log P: 2.3901255