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

• ChemBase编号: 575703
• 分子式: C25H31N3O5S
• 平均质量: 485.59574
• 单一同位素质量: 485.19844211
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccc(SC)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)SC
• InChI: InChI=1S/C25H31N3O5S/c1-26-14-18(12-22(26)29)16-33-21-13-23(30)28-11-10-27(9-8-20(28)24(21)25(31)32-2)15-17-4-6-19(34-3)7-5-17/h4-7,13,18H,8-12,14-16H2,1-3H3
• InChIKey: YKESPNRHAVFDDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-[(1-methyl-5-oxopyrrolidin-3-yl)methoxy]-3-{[4-(methylsulfanyl)phenyl]methyl}-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-[(1-methyl-5-oxopyrrolidin-3-yl)methoxy]-3-{[4-(methylsulfanyl)phenyl]methyl}-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-[(1-methyl-5-oxo-3-pyrrolidinyl)methoxy]-3-[4-(methylthio)benzyl]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8234013
• LogD (pH = 7.4): 0.737721
• Log P: 1.0061622
• 摩尔折射率: 134.9061 cm^3
• 极化性: 51.11256 Å^3
• 极化表面积: 79.39 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: 6
• 质子供体: 0
• Log P: 1.37
• LOG S: -2.06
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 6