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

• ChemBase编号: 762874
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CC(C)(C)C)CCC2)CCc1nc[nH]c1
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCCN(C2)C(=O)CC(C)(C)C
• InChI: InChI=1S/C20H32N4O2/c1-19(2,3)11-18(26)23-9-4-7-20(13-23)8-5-17(25)24(14-20)10-6-16-12-21-15-22-16/h12,15H,4-11,13-14H2,1-3H3,(H,21,22)
• InChIKey: BULYGCWOPDXNCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3,3-dimethylbutanoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(3,3-dimethylbutanoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(3,3-dimethylbutanoyl)-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): 0.32515118
• LogD (pH = 7.4): 1.0621672
• Log P: 1.114173
• 摩尔折射率: 101.2636 cm^3
• 极化性: 39.413982 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: 1.63
• LOG S: -3.22
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5