3-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carbonyl}pyridin-2-ol

• ChemBase编号: 329788
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C(=O)(c1c(nccc1)O)N1CCC2(CC(CN(C2)C)c2ccccc2)CC1
• Canonical SMILES: CN1CC(CC2(C1)CCN(CC2)C(=O)c1cccnc1O)c1ccccc1
• InChI: InChI=1S/C22H27N3O2/c1-24-15-18(17-6-3-2-4-7-17)14-22(16-24)9-12-25(13-10-22)21(27)19-8-5-11-23-20(19)26/h2-8,11,18H,9-10,12-16H2,1H3,(H,23,26)
• InChIKey: QBNMQGDKDVXODG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carbonyl}pyridin-2-ol
• IUPAC传统名: 3-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carbonyl}pyridin-2-ol
• 别名: 3-[(2-methyl-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)carbonyl]-2-pyridinol

理论计算性质

JChem

• Acid pKa: 10.107027
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.015997129
• LogD (pH = 7.4): 1.3701992
• Log P: 2.9594128
• 摩尔折射率: 107.1705 cm^3
• 极化性: 40.874508 Å^3
• 极化表面积: 56.67 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: 1.48
• LOG S: -3.13
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 2