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

• ChemBase编号: 379879
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: N1(C(=O)c2ncc[nH]2)CC2(CN(C(=O)CC2)CCc2nc[nH]c2)CCC1
• Canonical SMILES: O=C1CCC2(CN1CCc1nc[nH]c1)CCCN(C2)C(=O)c1[nH]ccn1
• InChI: InChI=1S/C18H24N6O2/c25-15-2-5-18(11-23(15)9-3-14-10-19-13-22-14)4-1-8-24(12-18)17(26)16-20-6-7-21-16/h6-7,10,13H,1-5,8-9,11-12H2,(H,19,22)(H,20,21)
• InChIKey: WWABUWQJCCBDKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.824494
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2960744
• LogD (pH = 7.4): -0.55835336
• Log P: -0.50474834
• 摩尔折射率: 96.1145 cm^3
• 极化性: 36.453762 Å^3
• 极化表面积: 97.98 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: 4
• 质子供体: 2
• Log P: -0.77
• LOG S: -2.45
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 4