2-methyl-9-[2-(methylsulfanyl)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 429209
• 分子式: C15H22N4OS
• 平均质量: 306.42638
• 单一同位素质量: 306.15143234
• SMILES: n1c(N2CCC3(CN(C(=O)CC3)C)CC2)ccnc1SC
• Canonical SMILES: CSc1nccc(n1)N1CCC2(CC1)CCC(=O)N(C2)C
• InChI: InChI=1S/C15H22N4OS/c1-18-11-15(5-3-13(18)20)6-9-19(10-7-15)12-4-8-16-14(17-12)21-2/h4,8H,3,5-7,9-11H2,1-2H3
• InChIKey: BHTRNLKWGTZWPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-9-[2-(methylsulfanyl)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-methyl-9-[2-(methylsulfanyl)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-methyl-9-[2-(methylthio)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6322819
• LogD (pH = 7.4): 1.9378749
• Log P: 1.9437834
• 摩尔折射率: 87.3314 cm^3
• 极化性: 32.766525 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.65
• LOG S: -2.84
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2