2-methyl-4-{9-methyl-3,9-diazaspiro[5.6]dodecane-3-carbonyl}phenol

• ChemBase编号: 519162
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: C(=O)(N1CCC2(CC1)CCN(CCC2)C)c1cc(c(cc1)O)C
• Canonical SMILES: CN1CCCC2(CC1)CCN(CC2)C(=O)c1ccc(c(c1)C)O
• InChI: InChI=1S/C19H28N2O2/c1-15-14-16(4-5-17(15)22)18(23)21-12-8-19(9-13-21)6-3-10-20(2)11-7-19/h4-5,14,22H,3,6-13H2,1-2H3
• InChIKey: PBMHBCMMHZLBAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{9-methyl-3,9-diazaspiro[5.6]dodecane-3-carbonyl}phenol
• IUPAC传统名: 2-methyl-4-{9-methyl-3,9-diazaspiro[5.6]dodecane-3-carbonyl}phenol
• 别名: 2-methyl-4-[(9-methyl-3,9-diazaspiro[5.6]dodec-3-yl)carbonyl]phenol

理论计算性质

JChem

• Acid pKa: 8.8081
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.84228903
• LogD (pH = 7.4): 0.14258938
• Log P: 1.2967949
• 摩尔折射率: 94.2435 cm^3
• 极化性: 35.853893 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.11
• LOG S: -2.73
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 1