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

• ChemBase编号: 359806
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: C(=O)(c1ncccc1O)N1CCC2(CN(C(=O)CC2)CCc2nc[nH]c2)CC1
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCN(CC2)C(=O)c1ncccc1O
• InChI: InChI=1S/C20H25N5O3/c26-16-2-1-8-22-18(16)19(28)24-10-6-20(7-11-24)5-3-17(27)25(13-20)9-4-15-12-21-14-23-15/h1-2,8,12,14,26H,3-7,9-11,13H2,(H,21,23)
• InChIKey: TURROMCDHRAQGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.62613
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.20374478
• LogD (pH = 7.4): 0.27293497
• Log P: 0.3276244
• 摩尔折射率: 103.2885 cm^3
• 极化性: 39.339626 Å^3
• 极化表面积: 102.42 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: 5
• 质子供体: 2
• Log P: 0.22
• LOG S: -3.49
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 4