methyl 7-oxo-9-[2-(piperidin-1-yl)ethoxy]-3-(4,4,4-trifluorobutanoyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 369132
• 分子式: C22H30F3N3O5
• 平均质量: 473.4859096
• 单一同位素质量: 473.21375574
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CCC(F)(F)F)CC2)OCCN1CCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCCCC2)cc(=O)n2c1CCN(CC2)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C22H30F3N3O5/c1-32-21(31)20-16-6-10-27(18(29)5-7-22(23,24)25)11-12-28(16)19(30)15-17(20)33-14-13-26-8-3-2-4-9-26/h15H,2-14H2,1H3
• InChIKey: HTVOFANTIBTJTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-9-[2-(piperidin-1-yl)ethoxy]-3-(4,4,4-trifluorobutanoyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 7-oxo-9-[2-(piperidin-1-yl)ethoxy]-3-(4,4,4-trifluorobutanoyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-9-[2-(1-piperidinyl)ethoxy]-3-(4,4,4-trifluorobutanoyl)-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): -2.1564612
• LogD (pH = 7.4): -0.49345848
• Log P: 0.9521482
• 摩尔折射率: 116.7833 cm^3
• 极化性: 43.39736 Å^3
• 极化表面积: 79.39 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: 6
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.89
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 7