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

• ChemBase编号: 690125
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: C(=O)(c1c(nccc1)O)N1CCC2(CN(C(=O)CC2)Cc2ncc(nc2)C)CC1
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCC1=O)CCN(CC2)C(=O)c1cccnc1O
• InChI: InChI=1S/C21H25N5O3/c1-15-11-24-16(12-23-15)13-26-14-21(5-4-18(26)27)6-9-25(10-7-21)20(29)17-3-2-8-22-19(17)28/h2-3,8,11-12H,4-7,9-10,13-14H2,1H3,(H,22,28)
• InChIKey: WFFJRHLACWARQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-hydroxypyridine-3-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2-hydroxypyridine-3-carbonyl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(2-hydroxypyridin-3-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: 10.01802
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.38092485
• LogD (pH = 7.4): 0.37994054
• Log P: 0.3809717
• 摩尔折射率: 106.5975 cm^3
• 极化性: 40.648552 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: -1.55
• LOG S: -2.07
• 极化表面积: 99.52 Å^2
• 可自由旋转的化学键: 3