8-(5-hydroxypyridine-2-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 376625
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)c1ncc(cc1)O)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: Oc1ccc(nc1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1ncc(nc1)C
• InChI: InChI=1S/C21H25N5O3/c1-15-9-23-16(10-22-15)12-26-14-21(7-5-19(26)28)6-2-8-25(13-21)20(29)18-4-3-17(27)11-24-18/h3-4,9-11,27H,2,5-8,12-14H2,1H3
• InChIKey: JJEQZXLBCSNYPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-hydroxypyridine-2-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(5-hydroxypyridine-2-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(5-hydroxypyridin-2-yl)carbonyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 7.8230057
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.32377544
• LogD (pH = 7.4): -0.45760027
• Log P: -0.32172805
• 摩尔折射率: 105.758 cm^3
• 极化性: 40.64853 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: -0.22
• LOG S: -3.21
• 极化表面积: 99.52 Å^2
• 可自由旋转的化学键: 3