2-(2-methylpropyl)-8-[2-(methylsulfanyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 467224
• 分子式: C17H26N4OS
• 平均质量: 334.47954
• 单一同位素质量: 334.18273247
• SMILES: n1c(N2CCC3(CN(C(=O)C3)CC(C)C)CC2)ccnc1SC
• Canonical SMILES: CSc1nccc(n1)N1CCC2(CC1)CC(=O)N(C2)CC(C)C
• InChI: InChI=1S/C17H26N4OS/c1-13(2)11-21-12-17(10-15(21)22)5-8-20(9-6-17)14-4-7-18-16(19-14)23-3/h4,7,13H,5-6,8-12H2,1-3H3
• InChIKey: RXLSRGDPAHQYLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methylpropyl)-8-[2-(methylsulfanyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-(2-methylpropyl)-8-[2-(methylsulfanyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-isobutyl-8-[2-(methylthio)-4-pyrimidinyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4320178
• LogD (pH = 7.4): 2.7376094
• Log P: 2.7435179
• 摩尔折射率: 96.4746 cm^3
• 极化性: 36.444233 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.95
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4