3-[2-(2-ethyl-1H-imidazol-1-yl)acetyl]-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 759013
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: n1(c(ncc1)CC)CC(=O)N1CCC2(CC1)CCC(=O)NCC2
• Canonical SMILES: CCc1nccn1CC(=O)N1CCC2(CC1)CCNC(=O)CC2
• InChI: InChI=1S/C17H26N4O2/c1-2-14-18-9-12-21(14)13-16(23)20-10-6-17(7-11-20)4-3-15(22)19-8-5-17/h9,12H,2-8,10-11,13H2,1H3,(H,19,22)
• InChIKey: JNYMDGLZKPSXTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-ethyl-1H-imidazol-1-yl)acetyl]-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 3-[2-(2-ethylimidazol-1-yl)acetyl]-3,9-diazaspiro[5.6]dodecan-10-one
• 别名: 3-[(2-ethyl-1H-imidazol-1-yl)acetyl]-3,9-diazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.483534
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0124726
• LogD (pH = 7.4): -0.20528524
• Log P: -0.030026255
• 摩尔折射率: 87.6977 cm^3
• 极化性: 33.824806 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: -0.58
• LOG S: -2.34
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3