(2E)-3-[phenyl(3,3,5,5-tetramethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)carbamoyl]prop-2-enoic acid

• ChemBase编号: 194456
• 分子式: C24H31NO3
• 平均质量: 381.50784
• 单一同位素质量: 381.23039386
• SMILES: C1(C(CC2=C(C1)CCCC2(C)C)(C)C)N(C(=O)/C=C/C(=O)O)c1ccccc1
• Canonical SMILES: O=C(N(C1CC2=C(CC1(C)C)C(CCC2)(C)C)c1ccccc1)/C=C/C(=O)O
• InChI: InChI=1S/C24H31NO3/c1-23(2)14-8-9-17-15-20(24(3,4)16-19(17)23)25(18-10-6-5-7-11-18)21(26)12-13-22(27)28/h5-7,10-13,20H,8-9,14-16H2,1-4H3,(H,27,28)/b13-12+
• InChIKey: SXSWWVPRDDMGOA-OUKQBFOZSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-[phenyl(3,3,5,5-tetramethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)carbamoyl]prop-2-enoic acid
• IUPAC传统名: (2E)-3-[phenyl(3,3,5,5-tetramethyl-1,2,4,6,7,8-hexahydronaphthalen-2-yl)carbamoyl]prop-2-enoic acid

登记号

• PubChem SID: 164250366
• PubChem CID: 6061568

理论计算性质

• Acid pKa: 3.8134086
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2474122
• LogD (pH = 7.4): 1.6806521
• Log P: 4.9369764
• 摩尔折射率: 111.9882 cm^3
• 极化性: 43.24386 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds