8-(2-cyclopentylacetyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 391434
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CC1CCCC1)CCC2)CCc1nc[nH]c1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)CCc1nc[nH]c1)CC1CCCC1
• InChI: InChI=1S/C21H32N4O2/c26-19-6-9-21(15-25(19)11-7-18-13-22-16-23-18)8-3-10-24(14-21)20(27)12-17-4-1-2-5-17/h13,16-17H,1-12,14-15H2,(H,22,23)
• InChIKey: QEIOAXFKOXGZSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-cyclopentylacetyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(2-cyclopentylacetyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(cyclopentylacetyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.101818
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4505146
• LogD (pH = 7.4): 1.1875315
• Log P: 1.2395374
• 摩尔折射率: 104.1883 cm^3
• 极化性: 40.528572 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 1.9
• LOG S: -3.54
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5