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

• ChemBase编号: 705852
• 分子式: C15H25N3O2
• 平均质量: 279.3779
• 单一同位素质量: 279.19467706
• SMILES: n1c([nH]cc1C)CN(C1CC2(OCC1)CCOCC2)C
• Canonical SMILES: CN(C1CCOC2(C1)CCOCC2)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C15H25N3O2/c1-12-10-16-14(17-12)11-18(2)13-3-6-20-15(9-13)4-7-19-8-5-15/h10,13H,3-9,11H2,1-2H3,(H,16,17)
• InChIKey: MSZORWYRKDLSRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0106125
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4324656
• LogD (pH = 7.4): -0.72707945
• Log P: -0.15314992
• 摩尔折射率: 78.3146 cm^3
• 极化性: 30.620245 Å^3
• 极化表面积: 50.38 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: 4
• 质子供体: 1
• Log P: 0.59
• LOG S: -1.09
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 3