(1S,2S,5S,8R)-2,10,10-trimethyltricyclo[6.3.0.0^{1,5}]undec-6-ene-6-carboxylic acid

• ChemBase编号: 4557
• 分子式: C15H22O2
• 平均质量: 234.33398
• 单一同位素质量: 234.16197994
• SMILES: C[C@H]1CC[C@H]2[C@]31CC(C)(C)C[C@@H]3C=C2C(=O)O
• Canonical SMILES: OC(=O)C1=C[C@@H]2[C@]3([C@@H]1CC[C@@H]3C)CC(C2)(C)C
• InChI: InChI=1S/C15H22O2/c1-9-4-5-12-11(13(16)17)6-10-7-14(2,3)8-15(9,10)12/h6,9-10,12H,4-5,7-8H2,1-3H3,(H,16,17)/t9-,10-,12+,15-/m0/s1
• InChIKey: DCFDRCCHOOORSB-JOXOIDLHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,5S,8R)-2,10,10-trimethyltricyclo[6.3.0.0^{1,5}]undec-6-ene-6-carboxylic acid
• IUPAC传统名: (1S,2S,5S,8R)-2,10,10-trimethyltricyclo[6.3.0.0^{1,5}]undec-6-ene-6-carboxylic acid
• 别名: (1S,3aS,5aR,8aS)-1,7,7-trimethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene-4-carboxylic acid

登记号

• PubChem SID: 160967989; 99443374
• PubChem CID: 46937034

理论计算性质

JChem

• Acid pKa: 4.940757
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6282547
• LogD (pH = 7.4): 0.86755943
• Log P: 3.2928507
• 摩尔折射率: 67.4116 cm^3
• 极化性: 26.437357 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.59
• LOG S: -3.75
• 溶解度: 4.15e-02 g/l

详细说明

DrugBank - DB06903

Drug information: experimental