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

• ChemBase编号: 448042
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: N1(C(=O)CCC2(C1)CCN(c1nc(ncc1)SC)CC2)C1CC1
• Canonical SMILES: CSc1nccc(n1)N1CCC2(CC1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C17H24N4OS/c1-23-16-18-9-5-14(19-16)20-10-7-17(8-11-20)6-4-15(22)21(12-17)13-2-3-13/h5,9,13H,2-4,6-8,10-12H2,1H3
• InChIKey: AWSOSWFXRCHHFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-[2-(methylsulfanyl)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-9-[2-(methylsulfanyl)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-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): 2.0978463
• LogD (pH = 7.4): 2.4034395
• Log P: 2.4093478
• 摩尔折射率: 94.5426 cm^3
• 极化性: 35.719574 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: 2.02
• LOG S: -3.35
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3