(2S,4R)-4-(2,2-dihydroxyethyl)-2,3,3-trimethylcyclopentan-1-one

• ChemBase编号: 2617
• 分子式: C10H18O3
• 平均质量: 186.24812
• 单一同位素质量: 186.12559444
• SMILES: OC(O)C[C@H]1C(C)(C)[C@H](C)C(=O)C1
• Canonical SMILES: OC(C[C@@H]1CC(=O)[C@H](C1(C)C)C)O
• InChI: InChI=1S/C10H18O3/c1-6-8(11)4-7(5-9(12)13)10(6,2)3/h6-7,9,12-13H,4-5H2,1-3H3/t6-,7+/m1/s1
• InChIKey: KAXFPJKKGITBPU-RQJHMYQMSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(2,2-dihydroxyethyl)-2,3,3-trimethylcyclopentan-1-one
• IUPAC传统名: (2S,4R)-4-(2,2-dihydroxyethyl)-2,3,3-trimethylcyclopentan-1-one
• 别名: (2s,4s)-Alpha-Campholinic Acid

登记号

• PubChem SID: 46506193; 160966066
• PubChem CID: 5287884

理论计算性质

JChem

• Acid pKa: 12.5521755
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8756618
• LogD (pH = 7.4): 0.87565875
• Log P: 0.87566185
• 摩尔折射率: 49.4632 cm^3
• 极化性: 19.750721 Å^3
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.76
• LOG S: -0.67
• 溶解度: 3.99e+01 g/l

详细说明

DrugBank - DB02906

Drug information: experimental