2-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 774314
• 分子式: C15H24N4OS
• 平均质量: 308.44226
• 单一同位素质量: 308.16708241
• SMILES: c1(n(c(nc1)SC)C)CN1C(=O)CCC2(C1)CCNCC2
• Canonical SMILES: CSc1ncc(n1C)CN1CC2(CCNCC2)CCC1=O
• InChI: InChI=1S/C15H24N4OS/c1-18-12(9-17-14(18)21-2)10-19-11-15(4-3-13(19)20)5-7-16-8-6-15/h9,16H,3-8,10-11H2,1-2H3
• InChIKey: VXUPFDRJDGLCNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5604732
• LogD (pH = 7.4): -1.7801735
• Log P: 0.7538123
• 摩尔折射率: 86.4293 cm^3
• 极化性: 33.50375 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 0.63
• LOG S: -1.99
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3