{3-[(4-methyl-1H-imidazol-2-yl)methyl]-9-[3-(methylsulfanyl)propyl]-3,9-diazaspiro[5.5]undecan-1-yl}methanol

• ChemBase编号: 781917
• 分子式: C19H34N4OS
• 平均质量: 366.56446
• 单一同位素质量: 366.24533273
• SMILES: n1c([nH]cc1C)CN1CC(C2(CC1)CCN(CC2)CCCSC)CO
• Canonical SMILES: CSCCCN1CCC2(CC1)CCN(CC2CO)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C19H34N4OS/c1-16-12-20-18(21-16)14-23-10-6-19(17(13-23)15-24)4-8-22(9-5-19)7-3-11-25-2/h12,17,24H,3-11,13-15H2,1-2H3,(H,20,21)
• InChIKey: GEQPZZLSLISCMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.993774
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.7001114
• LogD (pH = 7.4): -1.7143959
• Log P: 0.6593325
• 摩尔折射率: 107.3034 cm^3
• 极化性: 41.805725 Å^3
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.26
• LOG S: -1.94
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 7