2-methyl-4-[4-({2-methyl-2,7-diazaspiro[4.5]decan-7-yl}methyl)phenyl]butan-2-ol

• ChemBase编号: 684759
• 分子式: C21H34N2O
• 平均质量: 330.50746
• 单一同位素质量: 330.26711372
• SMILES: N1(CC2(CN(CC2)C)CCC1)Cc1ccc(CCC(O)(C)C)cc1
• Canonical SMILES: CN1CCC2(C1)CCCN(C2)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C21H34N2O/c1-20(2,24)11-9-18-5-7-19(8-6-18)15-23-13-4-10-21(17-23)12-14-22(3)16-21/h5-8,24H,4,9-17H2,1-3H3
• InChIKey: BRDVZPMZXMVLOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[4-({2-methyl-2,7-diazaspiro[4.5]decan-7-yl}methyl)phenyl]butan-2-ol
• IUPAC传统名: 2-methyl-4-[4-({2-methyl-2,7-diazaspiro[4.5]decan-7-yl}methyl)phenyl]butan-2-ol
• 别名: 2-methyl-4-{4-[(2-methyl-2,7-diazaspiro[4.5]dec-7-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): -2.420251
• LogD (pH = 7.4): 0.21093291
• Log P: 3.1254566
• 摩尔折射率: 102.6112 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: 2.86
• LOG S: -3.04
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5