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

• ChemBase编号: 383647
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(c2nc(ncc2)SC)CC1
• Canonical SMILES: CSc1nccc(n1)N1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C17H24N4OS/c1-23-16-18-8-5-14(19-16)21-10-7-17(12-21)6-2-9-20(15(17)22)11-13-3-4-13/h5,8,13H,2-4,6-7,9-12H2,1H3
• InChIKey: YBTYHIOBYGXJGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-[2-(methylsulfanyl)pyrimidin-4-yl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-[2-(methylsulfanyl)pyrimidin-4-yl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-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): 2.4848185
• LogD (pH = 7.4): 2.785943
• Log P: 2.7917264
• 摩尔折射率: 94.7242 cm^3
• 极化性: 35.71955 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: 2.26
• LOG S: -3.55
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4