(2R,3S)-8,8-dimethyl-3-(piperidine-1-carbonyl)-1,2,3,4,5,6,7,8-octahydronaphthalene-2-carboxylic acid

• ChemBase编号: 189287
• 分子式: C19H29NO3
• 平均质量: 319.43846
• 单一同位素质量: 319.21474379
• SMILES: [C@@H]1(C(=O)N2CCCCC2)[C@@H](CC2=C(C1)CCCC2(C)C)C(=O)O
• Canonical SMILES: O=C([C@H]1CC2=C(C[C@H]1C(=O)O)C(CCC2)(C)C)N1CCCCC1
• InChI: InChI=1S/C19H29NO3/c1-19(2)8-6-7-13-11-14(15(18(22)23)12-16(13)19)17(21)20-9-4-3-5-10-20/h14-15H,3-12H2,1-2H3,(H,22,23)/t14-,15+/m0/s1
• InChIKey: OSMRSCRRFQBSNS-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S)-8,8-dimethyl-3-(piperidine-1-carbonyl)-1,2,3,4,5,6,7,8-octahydronaphthalene-2-carboxylic acid
• IUPAC传统名: (2R,3S)-8,8-dimethyl-3-(piperidine-1-carbonyl)-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylic acid

登记号

• PubChem SID: 164245197
• PubChem CID: 797254

理论计算性质

• Acid pKa: 4.7087502
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8853786
• LogD (pH = 7.4): 0.10766302
• Log P: 2.740955
• 摩尔折射率: 89.9475 cm^3
• 极化性: 35.019333 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Diastereomers
• 分类: Rare Derivatives of Natural Compounds