4-{4-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]phenyl}-2-methylbutan-2-ol

• ChemBase编号: 641046
• 分子式: C20H27NO2
• 平均质量: 313.43388
• 单一同位素质量: 313.20417911
• SMILES: N1(C(=O)c2ccc(cc2)CCC(O)(C)C)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C20H27NO2/c1-20(2,23)12-11-15-7-9-16(10-8-15)19(22)21-13-17-5-3-4-6-18(17)14-21/h3-4,7-10,17-18,23H,5-6,11-14H2,1-2H3/t17-,18+
• InChIKey: AFUIDSVFPHVUFE-HDICACEKSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]phenyl}-2-methylbutan-2-ol
• IUPAC传统名: 4-{4-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]phenyl}-2-methylbutan-2-ol
• 别名: 4-{4-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-ylcarbonyl]phenyl}-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1335027
• LogD (pH = 7.4): 3.133503
• Log P: 3.133503
• 摩尔折射率: 95.1593 cm^3
• 极化性: 35.945206 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.62
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4