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

• ChemBase编号: 393481
• 分子式: C17H31N5O
• 平均质量: 321.46094
• 单一同位素质量: 321.25286064
• SMILES: c1(n(ccn1)CCOC)CN1CC2(N(CCC1)C)CCNCC2
• Canonical SMILES: COCCn1ccnc1CN1CCCN(C2(C1)CCNCC2)C
• InChI: InChI=1S/C17H31N5O/c1-20-9-3-10-21(15-17(20)4-6-18-7-5-17)14-16-19-8-11-22(16)12-13-23-2/h8,11,18H,3-7,9-10,12-15H2,1-2H3
• InChIKey: LOALAVCQVZZJGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.8167033
• LogD (pH = 7.4): -3.479678
• Log P: -0.4793542
• 摩尔折射率: 93.7842 cm^3
• 极化性: 36.655514 Å^3
• 极化表面积: 45.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.72
• LOG S: -1.15
• 极化表面积: 45.56 Å^2
• 可自由旋转的化学键: 5