9-(3-hydroxypyridine-2-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 822129
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: C(=O)(c1ncccc1O)N1CCC2(CN(C(=O)CC2)Cc2ncc(nc2)C)CC1
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCC1=O)CCN(CC2)C(=O)c1ncccc1O
• InChI: InChI=1S/C21H25N5O3/c1-15-11-24-16(12-23-15)13-26-14-21(5-4-18(26)28)6-9-25(10-7-21)20(29)19-17(27)3-2-8-22-19/h2-3,8,11-12,27H,4-7,9-10,13-14H2,1H3
• InChIKey: NBHJSYAJCYDCOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3-hydroxypyridine-2-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(3-hydroxypyridine-2-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(3-hydroxypyridin-2-yl)carbonyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 7.5233655
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.16829649
• LogD (pH = 7.4): -0.06415063
• Log P: 0.17236449
• 摩尔折射率: 105.912 cm^3
• 极化性: 40.650627 Å^3
• 极化表面积: 99.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.02
• LOG S: -3.41
• 极化表面积: 99.52 Å^2
• 可自由旋转的化学键: 3