2-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane-4-carbonyl}-6-methylphenol

• ChemBase编号: 744334
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: C(=O)(c1c(c(ccc1)C)O)N1CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)c1cccc(c1O)C
• InChI: InChI=1S/C18H27N3O2/c1-14-5-4-6-15(16(14)22)17(23)21-12-11-20(3)18(13-21)7-9-19(2)10-8-18/h4-6,22H,7-13H2,1-3H3
• InChIKey: RWMIVGCKGJMCAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane-4-carbonyl}-6-methylphenol
• IUPAC传统名: 2-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane-4-carbonyl}-6-methylphenol
• 别名: 2-[(1,9-dimethyl-1,4,9-triazaspiro[5.5]undec-4-yl)carbonyl]-6-methylphenol

理论计算性质

JChem

• Acid pKa: 8.410747
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8272995
• LogD (pH = 7.4): 0.35189968
• Log P: 1.1130209
• 摩尔折射率: 93.3427 cm^3
• 极化性: 35.541267 Å^3
• 极化表面积: 47.02 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: 1.76
• LOG S: -2.44
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 1