9-(3-hydroxypyridine-2-carbonyl)-2-[3-(1H-imidazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 702128
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: C(=O)(c1ncccc1O)N1CCC2(CN(C(=O)CC2)CCCn2cncc2)CC1
• Canonical SMILES: O=C1CCC2(CN1CCCn1ccnc1)CCN(CC2)C(=O)c1ncccc1O
• InChI: InChI=1S/C21H27N5O3/c27-17-3-1-8-23-19(17)20(29)25-12-6-21(7-13-25)5-4-18(28)26(15-21)11-2-10-24-14-9-22-16-24/h1,3,8-9,14,16,27H,2,4-7,10-13,15H2
• InChIKey: ZJHSXVURWWAYCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3-hydroxypyridine-2-carbonyl)-2-[3-(1H-imidazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(3-hydroxypyridine-2-carbonyl)-2-[3-(imidazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(3-hydroxypyridin-2-yl)carbonyl]-2-[3-(1H-imidazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 7.6886864
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.09468441
• LogD (pH = 7.4): 0.28051603
• Log P: 0.3282176
• 摩尔折射率: 108.3498 cm^3
• 极化性: 41.174084 Å^3
• 极化表面积: 91.56 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: 5
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.53
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 5