9-(2-hydroxypyridine-3-carbonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 661939
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(C(=O)c1c(nccc1)O)CC2)C
• Canonical SMILES: CN1CC2(CCN(CC2)C(=O)c2cccnc2O)CC(C1=O)c1ccccc1
• InChI: InChI=1S/C22H25N3O3/c1-24-15-22(14-18(20(24)27)16-6-3-2-4-7-16)9-12-25(13-10-22)21(28)17-8-5-11-23-19(17)26/h2-8,11,18H,9-10,12-15H2,1H3,(H,23,26)
• InChIKey: WCJCJBQGZBDYET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-hydroxypyridine-3-carbonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2-hydroxypyridine-3-carbonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(2-hydroxy-3-pyridinyl)carbonyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 10.01802
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.55576
• LogD (pH = 7.4): 2.5547607
• Log P: 2.5557916
• 摩尔折射率: 106.8989 cm^3
• 极化性: 40.6389 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.36
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 2