3-(2-ethyl-1H-imidazol-1-yl)-1-{3-methyl-3,9-diazaspiro[5.6]dodecan-9-yl}propan-1-one

• ChemBase编号: 712524
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: n1(c(ncc1)CC)CCC(=O)N1CCC2(CCN(CC2)C)CCC1
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCCC2(CC1)CCN(CC2)C
• InChI: InChI=1S/C19H32N4O/c1-3-17-20-10-16-22(17)12-5-18(24)23-11-4-6-19(9-15-23)7-13-21(2)14-8-19/h10,16H,3-9,11-15H2,1-2H3
• InChIKey: PCURMRJGPXVBFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-1-{3-methyl-3,9-diazaspiro[5.6]dodecan-9-yl}propan-1-one
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-1-{3-methyl-3,9-diazaspiro[5.6]dodecan-9-yl}propan-1-one
• 别名: 9-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-3-methyl-3,9-diazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.0717385
• LogD (pH = 7.4): -1.3686043
• Log P: 1.3825628
• 摩尔折射率: 97.6683 cm^3
• 极化性: 37.80569 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.16
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4