7-methyl-11-[(4-methyl-1H-imidazol-2-yl)methyl]-3,7,11-triazaspiro[5.6]dodecane

• ChemBase编号: 487939
• 分子式: C15H27N5
• 平均质量: 277.40838
• 单一同位素质量: 277.22664589
• SMILES: n1c([nH]cc1C)CN1CC2(N(CCC1)C)CCNCC2
• Canonical SMILES: Cc1c[nH]c(n1)CN1CCCN(C2(C1)CCNCC2)C
• InChI: InChI=1S/C15H27N5/c1-13-10-17-14(18-13)11-20-9-3-8-19(2)15(12-20)4-6-16-7-5-15/h10,16H,3-9,11-12H2,1-2H3,(H,17,18)
• InChIKey: XGLGZUJYBNPQOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-11-[(4-methyl-1H-imidazol-2-yl)methyl]-3,7,11-triazaspiro[5.6]dodecane
• IUPAC传统名: 7-methyl-11-[(4-methyl-1H-imidazol-2-yl)methyl]-3,7,11-triazaspiro[5.6]dodecane
• 别名: 7-methyl-11-[(4-methyl-1H-imidazol-2-yl)methyl]-3,7,11-triazaspiro[5.6]dodecane

理论计算性质

JChem

• Acid pKa: 14.010645
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -6.0236783
• LogD (pH = 7.4): -3.5843585
• Log P: -0.5246846
• 摩尔折射率: 82.4355 cm^3
• 极化性: 32.290527 Å^3
• 极化表面积: 47.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.93
• LOG S: -1.01
• 极化表面积: 47.19 Å^2
• 可自由旋转的化学键: 2