9-(2-hydroxy-4-methylpentanoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 701232
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C(CC(C)C)O)CC2)CCc1nc[nH]c1
• Canonical SMILES: CC(CC(C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1)O)C
• InChI: InChI=1S/C20H32N4O3/c1-15(2)11-17(25)19(27)23-9-6-20(7-10-23)5-3-18(26)24(13-20)8-4-16-12-21-14-22-16/h12,14-15,17,25H,3-11,13H2,1-2H3,(H,21,22)
• InChIKey: CFSLHZZIGAINRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-hydroxy-4-methylpentanoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2-hydroxy-4-methylpentanoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2-hydroxy-4-methylpentanoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.54
• 极化表面积: 89.53 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.830874
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5572995
• LogD (pH = 7.4): 0.17971464
• Log P: 0.23172122
• 摩尔折射率: 103.0357 cm^3
• 极化性: 40.053207 Å^3
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 6