(1S,2R)-2-({[6-(dimethylamino)pyridin-3-yl]methyl}(methyl)amino)cyclohexan-1-ol

• ChemBase编号: 679055
• 分子式: C15H25N3O
• 平均质量: 263.3785
• 单一同位素质量: 263.19976244
• SMILES: n1c(N(C)C)ccc(CN([C@H]2[C@@H](O)CCCC2)C)c1
• Canonical SMILES: CN([C@@H]1CCCC[C@@H]1O)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C15H25N3O/c1-17(2)15-9-8-12(10-16-15)11-18(3)13-6-4-5-7-14(13)19/h8-10,13-14,19H,4-7,11H2,1-3H3/t13-,14+/m1/s1
• InChIKey: UQJXXPQQEUSSHD-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R)-2-({[6-(dimethylamino)pyridin-3-yl]methyl}(methyl)amino)cyclohexan-1-ol
• IUPAC传统名: (1S,2R)-2-({[6-(dimethylamino)pyridin-3-yl]methyl}(methyl)amino)cyclohexan-1-ol
• 别名: (1S*,2R*)-2-[{[6-(dimethylamino)pyridin-3-yl]methyl}(methyl)amino]cyclohexanol

理论计算性质

JChem

• Acid pKa: 14.596632
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1237682
• LogD (pH = 7.4): 0.46648973
• Log P: 2.1238384
• 摩尔折射率: 79.5616 cm^3
• 极化性: 30.399565 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.71
• LOG S: -1.57
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4