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

• ChemBase编号: 638889
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: C(=O)(N1CC2(CN(C(=O)CC2)Cc2ncc(nc2)C)CCC1)c1c(nccc1)O
• Canonical SMILES: O=C1CCC2(CN1Cc1cnc(cn1)C)CCCN(C2)C(=O)c1cccnc1O
• InChI: InChI=1S/C21H25N5O3/c1-15-10-24-16(11-23-15)12-26-14-21(7-5-18(26)27)6-3-9-25(13-21)20(29)17-4-2-8-22-19(17)28/h2,4,8,10-11H,3,5-7,9,12-14H2,1H3,(H,22,28)
• InChIKey: NOCXQAOMLPQQEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-hydroxypyridine-3-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(2-hydroxypyridine-3-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(2-hydroxypyridin-3-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: 10.017569
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5368323
• LogD (pH = 7.4): 0.53584695
• Log P: 0.5368791
• 摩尔折射率: 106.4435 cm^3
• 极化性: 40.64855 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: -1.42
• LOG S: -2.18
• 极化表面积: 99.52 Å^2
• 可自由旋转的化学键: 3