methyl 9-[(1-methylpiperidin-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: 394803
• 分子式: C26H35N3O4S
• 平均质量: 485.6388
• 单一同位素质量: 485.23482762
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccc(SC)cc1)OCC1CN(CCC1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCC2CCCN(C2)C)cc(=O)n2c1CCN(CC2)Cc1ccc(cc1)SC
• InChI: InChI=1S/C26H35N3O4S/c1-27-11-4-5-20(16-27)18-33-23-15-24(30)29-14-13-28(12-10-22(29)25(23)26(31)32-2)17-19-6-8-21(34-3)9-7-19/h6-9,15,20H,4-5,10-14,16-18H2,1-3H3
• InChIKey: AWDOZRPOZDUXHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-[(1-methylpiperidin-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-methylpiperidin-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-3-piperidinyl)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): -2.771714
• LogD (pH = 7.4): 0.17839885
• Log P: 2.402631
• 摩尔折射率: 139.8816 cm^3
• 极化性: 53.250057 Å^3
• 极化表面积: 62.32 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: 3.31
• LOG S: -2.87
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6