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

• ChemBase编号: 716588
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: C(=O)(c1ncccc1O)N1CCC2(CN(C(=O)CC2)CCc2cnccc2)CC1
• Canonical SMILES: O=C1CCC2(CN1CCc1cccnc1)CCN(CC2)C(=O)c1ncccc1O
• InChI: InChI=1S/C22H26N4O3/c27-18-4-2-11-24-20(18)21(29)25-13-8-22(9-14-25)7-5-19(28)26(16-22)12-6-17-3-1-10-23-15-17/h1-4,10-11,15,27H,5-9,12-14,16H2
• InChIKey: YATYRLREOZZSSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.5261145
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3696305
• LogD (pH = 7.4): 1.2270968
• Log P: 1.4658561
• 摩尔折射率: 108.7546 cm^3
• 极化性: 41.59638 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: 1.11
• LOG S: -1.72
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4