(1R,6S)-6-{[2-(methoxycarbonyl)phenyl]carbamoyl}-2,4-dimethylcyclohex-3-ene-1-carboxylic acid

• ChemBase编号: 185483
• 分子式: C18H21NO5
• 平均质量: 331.36304
• 单一同位素质量: 331.14197278
• SMILES: [C@@H]1(C(=O)Nc2c(C(=O)OC)cccc2)[C@@H](C(C=C(C1)C)C)C(=O)O
• Canonical SMILES: COC(=O)c1ccccc1NC(=O)[C@H]1CC(=CC([C@H]1C(=O)O)C)C
• InChI: InChI=1S/C18H21NO5/c1-10-8-11(2)15(17(21)22)13(9-10)16(20)19-14-7-5-4-6-12(14)18(23)24-3/h4-8,11,13,15H,9H2,1-3H3,(H,19,20)(H,21,22)/t11?,13-,15+/m0/s1
• InChIKey: VCPDVWFFARSXHH-RDNFXGMISA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-6-{[2-(methoxycarbonyl)phenyl]carbamoyl}-2,4-dimethylcyclohex-3-ene-1-carboxylic acid
• IUPAC传统名: (1R,6S)-6-{[2-(methoxycarbonyl)phenyl]carbamoyl}-2,4-dimethylcyclohex-3-ene-1-carboxylic acid

登记号

• PubChem SID: 164241393
• PubChem CID: 16396309

理论计算性质

• Acid pKa: 3.883353
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7473938
• LogD (pH = 7.4): 0.14702138
• Log P: 3.3691385
• 摩尔折射率: 90.3356 cm^3
• 极化性: 33.941452 Å^3
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds