(1R,4R,5R)-5-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

• ChemBase编号: 2530
• 分子式: C10H16O2
• 平均质量: 168.23284
• 单一同位素质量: 168.11502975
• SMILES: [C@]12(C(=O)C[C@@H]([C@H](O)C1)C2(C)C)C
• Canonical SMILES: O[C@@H]1C[C@@]2(C([C@H]1CC2=O)(C)C)C
• InChI: InChI=1S/C10H16O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6-7,11H,4-5H2,1-3H3/t6-,7+,10-/m0/s1
• InChIKey: DJQYBVLXBVJHMU-PJKMHFRUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4R,5R)-5-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
• IUPAC传统名: @5-exo-hydroxycamphor
• 别名: 5-Exo-Hydroxycamphor

登记号

• PubChem SID: 160965980; 46504596
• PubChem CID: 447414

理论计算性质

JChem

• Acid pKa: 14.8801775
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2442207
• LogD (pH = 7.4): 1.2442207
• Log P: 1.2442207
• 摩尔折射率: 46.0845 cm^3
• 极化性: 18.386003 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.12
• LOG S: -1.13
• 溶解度: 1.24e+01 g/l

详细说明

DrugBank - DB02817

Drug information: experimental