3,5-dimethyl-4-({2-methyl-2,7-diazaspiro[4.5]decan-7-yl}methyl)phenol

• ChemBase编号: 484665
• 分子式: C18H28N2O
• 平均质量: 288.42772
• 单一同位素质量: 288.22016353
• SMILES: c1(c(cc(cc1C)O)C)CN1CC2(CN(CC2)C)CCC1
• Canonical SMILES: CN1CCC2(C1)CCCN(C2)Cc1c(C)cc(cc1C)O
• InChI: InChI=1S/C18H28N2O/c1-14-9-16(21)10-15(2)17(14)11-20-7-4-5-18(13-20)6-8-19(3)12-18/h9-10,21H,4-8,11-13H2,1-3H3
• InChIKey: WGACHEIXFSVPBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-4-({2-methyl-2,7-diazaspiro[4.5]decan-7-yl}methyl)phenol
• IUPAC传统名: 3,5-dimethyl-4-({2-methyl-2,7-diazaspiro[4.5]decan-7-yl}methyl)phenol
• 别名: 3,5-dimethyl-4-[(2-methyl-2,7-diazaspiro[4.5]dec-7-yl)methyl]phenol

理论计算性质

JChem

• Acid pKa: 10.218214
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4249873
• LogD (pH = 7.4): 0.19863562
• Log P: 2.4491677
• 摩尔折射率: 89.4456 cm^3
• 极化性: 34.493156 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.69
• LOG S: -2.01
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 2