{2-amino-2,6,6-trimethylbicyclo[3.1.1]heptan-3-yl}methanol hydrochloride

• ChemBase编号: 806607
• 分子式: C11H22ClNO
• 平均质量: 219.75148
• 单一同位素质量: 219.13899201
• SMILES: Cl.C(O)C1C(C2CC(C1)C2(C)C)(C)N
• Canonical SMILES: OCC1CC2CC(C1(C)N)C2(C)C.Cl
• InChI: InChI=1S/C11H21NO.ClH/c1-10(2)7-4-8(6-13)11(3,12)9(10)5-7;/h7-9,13H,4-6,12H2,1-3H3;1H
• InChIKey: XIASRFUOAJYQCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-amino-2,6,6-trimethylbicyclo[3.1.1]heptan-3-yl}methanol hydrochloride
• IUPAC传统名: {2-amino-2,6,6-trimethylbicyclo[3.1.1]heptan-3-yl}methanol hydrochloride
• 别名: (1R,2R,3S,5R)-(2-AMINO-2,6,6-TRIMETHYL-BICYCLO[3.1.1]HEPT-3-YL)-METHANOL HYDROCHLORIDE

理论计算性质

• Acid pKa: 15.413791
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -2.272261
• LogD (pH = 7.4): -1.9607267
• Log P: 0.75500286
• 摩尔折射率: 53.5134 cm^3
• 极化性: 21.68083 Å^3
• 极化表面积: 46.25 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%