N-[2-(4-methyl-1H-imidazol-2-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase编号: 401987
• 分子式: C15H25N3O2
• 平均质量: 279.3779
• 单一同位素质量: 279.19467706
• SMILES: n1c([nH]cc1C)CCNC1CC2(OCC1)CCOCC2
• Canonical SMILES: Cc1c[nH]c(n1)CCNC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C15H25N3O2/c1-12-11-17-14(18-12)2-6-16-13-3-7-20-15(10-13)4-8-19-9-5-15/h11,13,16H,2-10H2,1H3,(H,17,18)
• InChIKey: NSQJEPKZJOVUFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.023377
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.550174
• LogD (pH = 7.4): -2.8327305
• Log P: -0.29918513
• 摩尔折射率: 77.7193 cm^3
• 极化性: 30.545198 Å^3
• 极化表面积: 59.17 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: 2
• Log P: 0.26
• LOG S: -1.33
• 极化表面积: 59.17 Å^2
• 可自由旋转的化学键: 4