2-{3-methyl-3,9-diazaspiro[5.6]dodecane-9-carbonyl}pyridin-3-ol

• ChemBase编号: 697528
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: C(=O)(c1ncccc1O)N1CCC2(CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC2(CC1)CCCN(CC2)C(=O)c1ncccc1O
• InChI: InChI=1S/C17H25N3O2/c1-19-11-6-17(7-12-19)5-3-10-20(13-8-17)16(22)15-14(21)4-2-9-18-15/h2,4,9,21H,3,5-8,10-13H2,1H3
• InChIKey: WTRHUWPWNBXIPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-methyl-3,9-diazaspiro[5.6]dodecane-9-carbonyl}pyridin-3-ol
• IUPAC传统名: 2-{3-methyl-3,9-diazaspiro[5.6]dodecane-9-carbonyl}pyridin-3-ol
• 别名: 2-[(3-methyl-3,9-diazaspiro[5.6]dodec-9-yl)carbonyl]pyridin-3-ol

理论计算性质

JChem

• Acid pKa: 7.5219526
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8704847
• LogD (pH = 7.4): 0.69947535
• Log P: 1.0176603
• 摩尔折射率: 86.6734 cm^3
• 极化性: 33.203854 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -2.94
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 1