2-(3-{[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 843690
• 分子式: C18H25NO2
• 平均质量: 287.3966
• 单一同位素质量: 287.18852905
• SMILES: N1(C[C@H]2[C@@H](C1)CC=C(C2)C)Cc1cc(OCCO)ccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1C[C@H]2[C@@H](C1)CC=C(C2)C
• InChI: InChI=1S/C18H25NO2/c1-14-5-6-16-12-19(13-17(16)9-14)11-15-3-2-4-18(10-15)21-8-7-20/h2-5,10,16-17,20H,6-9,11-13H2,1H3/t16-,17+/m1/s1
• InChIKey: GXENYXCJJRWRGR-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(3-{[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl}phenoxy)ethanol
• 别名: 2-(3-{[(3aR*,7aS*)-5-methyl-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.102176
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9346164
• LogD (pH = 7.4): 0.09324966
• Log P: 2.5094635
• 摩尔折射率: 86.6388 cm^3
• 极化性: 33.557938 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -2.84
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5