4-{3-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]phenyl}-2-methylbutan-2-ol

• ChemBase编号: 440791
• 分子式: C21H29NO2
• 平均质量: 327.46046
• 单一同位素质量: 327.21982917
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C21H29NO2/c1-15-7-8-18-13-22(14-19(18)11-15)20(23)17-6-4-5-16(12-17)9-10-21(2,3)24/h4-7,12,18-19,24H,8-11,13-14H2,1-3H3/t18-,19+/m1/s1
• InChIKey: ZYSSTUSPNMPXQC-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]phenyl}-2-methylbutan-2-ol
• IUPAC传统名: 4-{3-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]phenyl}-2-methylbutan-2-ol
• 别名: 2-methyl-4-(3-{[(3aR*,7aS*)-5-methyl-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]carbonyl}phenyl)-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.376864
• LogD (pH = 7.4): 3.3768642
• Log P: 3.3768642
• 摩尔折射率: 99.4413 cm^3
• 极化性: 37.789017 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: 3.09
• LOG S: -4.23
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4