N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase编号: 552549
• 分子式: C15H25N3O2S
• 平均质量: 311.4429
• 单一同位素质量: 311.16674806
• SMILES: c1(n(c(cn1)CNC1CC2(OCC1)CCOCC2)C)SC
• Canonical SMILES: CSc1ncc(n1C)CNC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C15H25N3O2S/c1-18-13(11-17-14(18)21-2)10-16-12-3-6-20-15(9-12)4-7-19-8-5-15/h11-12,16H,3-10H2,1-2H3
• InChIKey: SJCAYZIOVPDEPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.324477
• LogD (pH = 7.4): -0.8117829
• Log P: 0.7154099
• 摩尔折射率: 86.1078 cm^3
• 极化性: 33.682766 Å^3
• 极化表面积: 48.31 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: 4
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.12
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 4