4-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane-11-carbonyl}-2-methylphenol

• ChemBase编号: 471580
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(C(=O)c2cc(c(cc2)O)C)CC2(N(CCC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)c1ccc(c(c1)C)O
• InChI: InChI=1S/C19H29N3O2/c1-15-13-16(5-6-17(15)23)18(24)22-10-4-9-21(3)19(14-22)7-11-20(2)12-8-19/h5-6,13,23H,4,7-12,14H2,1-3H3
• InChIKey: LCMAQMGAQHKLMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane-11-carbonyl}-2-methylphenol
• IUPAC传统名: 4-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecane-11-carbonyl}-2-methylphenol
• 别名: 4-[(3,7-dimethyl-3,7,11-triazaspiro[5.6]dodec-11-yl)carbonyl]-2-methylphenol

理论计算性质

JChem

• Acid pKa: 8.68667
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.227776
• LogD (pH = 7.4): -0.559157
• Log P: 0.5495781
• 摩尔折射率: 98.2081 cm^3
• 极化性: 37.380527 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: 1.77
• LOG S: -2.55
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 1