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

• ChemBase编号: 696588
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: C(=O)(c1c(nccc1)O)N1CCC2(CN(C(=O)CC2)CCc2ccncc2)CC1
• Canonical SMILES: O=C1CCC2(CN1CCc1ccncc1)CCN(CC2)C(=O)c1cccnc1O
• InChI: InChI=1S/C22H26N4O3/c27-19-3-7-22(16-26(19)13-6-17-4-11-23-12-5-17)8-14-25(15-9-22)21(29)18-2-1-10-24-20(18)28/h1-2,4-5,10-12H,3,6-9,13-16H2,(H,24,28)
• InChIKey: IIIQZTHTVYOUCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.018024
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.558139
• LogD (pH = 7.4): 1.6716962
• Log P: 1.6744633
• 摩尔折射率: 109.4401 cm^3
• 极化性: 41.594124 Å^3
• 极化表面积: 86.63 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: 1
• Log P: -0.46
• LOG S: -1.69
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4