5-methyl-2-{2-methyl-2,7-diazaspiro[4.5]decane-7-carbonyl}phenol

• ChemBase编号: 481130
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: C(=O)(c1c(cc(cc1)C)O)N1CC2(CN(CC2)C)CCC1
• Canonical SMILES: CN1CCC2(C1)CCCN(C2)C(=O)c1ccc(cc1O)C
• InChI: InChI=1S/C17H24N2O2/c1-13-4-5-14(15(20)10-13)16(21)19-8-3-6-17(12-19)7-9-18(2)11-17/h4-5,10,20H,3,6-9,11-12H2,1-2H3
• InChIKey: JYLQJHXQVGODML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-{2-methyl-2,7-diazaspiro[4.5]decane-7-carbonyl}phenol
• IUPAC传统名: 5-methyl-2-{2-methyl-2,7-diazaspiro[4.5]decane-7-carbonyl}phenol
• 别名: 5-methyl-2-[(2-methyl-2,7-diazaspiro[4.5]dec-7-yl)carbonyl]phenol

理论计算性质

JChem

• Acid pKa: 8.157772
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4611642
• LogD (pH = 7.4): 1.1257532
• Log P: 1.6776104
• 摩尔折射率: 84.7335 cm^3
• 极化性: 32.171673 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: 1.82
• LOG S: -2.28
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 1