7-cyclohexyl-2-[2-(methylsulfanyl)pyrimidin-4-yl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 588798
• 分子式: C19H28N4OS
• 平均质量: 360.51682
• 单一同位素质量: 360.19838254
• SMILES: C12(C(=O)N(C3CCCCC3)CCC2)CN(c2nc(ncc2)SC)CC1
• Canonical SMILES: CSc1nccc(n1)N1CCC2(C1)CCCN(C2=O)C1CCCCC1
• InChI: InChI=1S/C19H28N4OS/c1-25-18-20-11-8-16(21-18)22-13-10-19(14-22)9-5-12-23(17(19)24)15-6-3-2-4-7-15/h8,11,15H,2-7,9-10,12-14H2,1H3
• InChIKey: RTHMJJHVQYEMMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclohexyl-2-[2-(methylsulfanyl)pyrimidin-4-yl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclohexyl-2-[2-(methylsulfanyl)pyrimidin-4-yl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclohexyl-2-[2-(methylthio)pyrimidin-4-yl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5035112
• LogD (pH = 7.4): 3.8046362
• Log P: 3.8104196
• 摩尔折射率: 103.7964 cm^3
• 极化性: 39.398094 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.42
• LOG S: -4.75
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3