2-cyclopentyl-8-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 394526
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: N1(C(=O)CCC2(C1)CN(CCn1c(ncc1)CC)CCC2)C1CCCC1
• Canonical SMILES: CCc1nccn1CCN1CCCC2(C1)CCC(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C21H34N4O/c1-2-19-22-11-13-24(19)15-14-23-12-5-9-21(16-23)10-8-20(26)25(17-21)18-6-3-4-7-18/h11,13,18H,2-10,12,14-17H2,1H3
• InChIKey: WIEWBCMEOLPUAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-8-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-8-[2-(2-ethylimidazol-1-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-8-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4537579
• LogD (pH = 7.4): 0.7648655
• Log P: 2.3158495
• 摩尔折射率: 104.4175 cm^3
• 极化性: 40.680286 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.64
• LOG S: -4.07
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5