4-{7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecane-3-carbonyl}pyridin-3-ol

• ChemBase编号: 860703
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: C(=O)(c1c(O)cncc1)N1CCC2(N(CCCN(C2)C)C)CC1
• Canonical SMILES: CN1CCCN(C2(C1)CCN(CC2)C(=O)c1ccncc1O)C
• InChI: InChI=1S/C17H26N4O2/c1-19-8-3-9-20(2)17(13-19)5-10-21(11-6-17)16(23)14-4-7-18-12-15(14)22/h4,7,12,22H,3,5-6,8-11,13H2,1-2H3
• InChIKey: DCLVEMPVDPHYRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecane-3-carbonyl}pyridin-3-ol
• IUPAC传统名: 4-{7,11-dimethyl-3,7,11-triazaspiro[5.6]dodecane-3-carbonyl}pyridin-3-ol
• 别名: 4-[(7,11-dimethyl-3,7,11-triazaspiro[5.6]dodec-3-yl)carbonyl]pyridin-3-ol

理论计算性质

Provided by Chembridge

• LOG S: -2.08
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 5
• 质子供体: 1
• Log P: 0.65

JChem

• 摩尔折射率: 91.01 cm^3
• 极化性: 34.72675 Å^3
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 7.3802295
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.87445
• LogD (pH = 7.4): -0.87712866
• Log P: -0.62690306