(2S)-2-({[3-(hydroxymethyl)-2,4,6-trimethylphenyl]methyl}amino)-3,3-dimethylbutan-1-ol

• ChemBase编号: 854900
• 分子式: C17H29NO2
• 平均质量: 279.41766
• 单一同位素质量: 279.21982917
• SMILES: c1(c(c(cc(c1CO)C)C)CN[C@@H](C(C)(C)C)CO)C
• Canonical SMILES: OC[C@H](C(C)(C)C)NCc1c(C)cc(c(c1C)CO)C
• InChI: InChI=1S/C17H29NO2/c1-11-7-12(2)15(9-19)13(3)14(11)8-18-16(10-20)17(4,5)6/h7,16,18-20H,8-10H2,1-6H3/t16-/m1/s1
• InChIKey: KBILZPABZFPOPL-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-({[3-(hydroxymethyl)-2,4,6-trimethylphenyl]methyl}amino)-3,3-dimethylbutan-1-ol
• IUPAC传统名: (2S)-2-({[3-(hydroxymethyl)-2,4,6-trimethylphenyl]methyl}amino)-3,3-dimethylbutan-1-ol
• 别名: (2S)-2-{[3-(hydroxymethyl)-2,4,6-trimethylbenzyl]amino}-3,3-dimethyl-1-butanol

理论计算性质

JChem

• Acid pKa: 14.78371
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.10981487
• LogD (pH = 7.4): 1.1238693
• Log P: 3.296478
• 摩尔折射率: 85.3503 cm^3
• 极化性: 33.12139 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.86
• LOG S: -2.67
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6