2-methyl-4-[4-({2-methyl-2,8-diazaspiro[4.5]decan-8-yl}methyl)phenyl]butan-2-ol

• ChemBase编号: 431916
• 分子式: C21H34N2O
• 平均质量: 330.50746
• 单一同位素质量: 330.26711372
• SMILES: N1(Cc2ccc(CCC(O)(C)C)cc2)CCC2(CN(CC2)C)CC1
• Canonical SMILES: CN1CCC2(C1)CCN(CC2)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C21H34N2O/c1-20(2,24)9-8-18-4-6-19(7-5-18)16-23-14-11-21(12-15-23)10-13-22(3)17-21/h4-7,24H,8-17H2,1-3H3
• InChIKey: KLWZWXLDHFHZTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[4-({2-methyl-2,8-diazaspiro[4.5]decan-8-yl}methyl)phenyl]butan-2-ol
• IUPAC传统名: 2-methyl-4-[4-({2-methyl-2,8-diazaspiro[4.5]decan-8-yl}methyl)phenyl]butan-2-ol
• 别名: 2-methyl-4-{4-[(2-methyl-2,8-diazaspiro[4.5]dec-8-yl)methyl]phenyl}-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385125
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.1659772
• LogD (pH = 7.4): -0.29380196
• Log P: 2.9695492
• 摩尔折射率: 102.7652 cm^3
• 极化性: 40.12499 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.9
• LOG S: -3.08
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5