(4aS,8aR)-6-[6-methyl-2-(methylsulfanyl)pyrimidin-4-yl]-1-(3-methylbutyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 379408
• 分子式: C19H30N4OS
• 平均质量: 362.5327
• 单一同位素质量: 362.2140326
• SMILES: N1([C@H]2[C@H](CN(c3nc(nc(c3)C)SC)CC2)CCC1=O)CCC(C)C
• Canonical SMILES: CSc1nc(cc(n1)C)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCC(C)C
• InChI: InChI=1S/C19H30N4OS/c1-13(2)7-10-23-16-8-9-22(12-15(16)5-6-18(23)24)17-11-14(3)20-19(21-17)25-4/h11,13,15-16H,5-10,12H2,1-4H3/t15-,16+/m0/s1
• InChIKey: LJEQNMULAYYTRG-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[6-methyl-2-(methylsulfanyl)pyrimidin-4-yl]-1-(3-methylbutyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[6-methyl-2-(methylsulfanyl)pyrimidin-4-yl]-1-(3-methylbutyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-methylbutyl)-6-[6-methyl-2-(methylthio)pyrimidin-4-yl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5161912
• LogD (pH = 7.4): 3.2960215
• Log P: 3.3267937
• 摩尔折射率: 105.5454 cm^3
• 极化性: 40.046963 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.79
• LOG S: -5.08
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5