4-(4-{[(3aS,6aS)-3a-(hydroxymethyl)-octahydrocyclopenta[c]pyrrol-2-yl]methyl}phenyl)-2-methylbutan-2-ol

• ChemBase编号: 750528
• 分子式: C20H31NO2
• 平均质量: 317.46564
• 单一同位素质量: 317.23547924
• SMILES: N1(C[C@]2([C@@H](C1)CCC2)CO)Cc1ccc(CCC(O)(C)C)cc1
• Canonical SMILES: OC[C@]12CCC[C@@H]2CN(C1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C20H31NO2/c1-19(2,23)11-9-16-5-7-17(8-6-16)12-21-13-18-4-3-10-20(18,14-21)15-22/h5-8,18,22-23H,3-4,9-15H2,1-2H3/t18-,20+/m1/s1
• InChIKey: GCXDROOSVYEYOM-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[(3aS,6aS)-3a-(hydroxymethyl)-octahydrocyclopenta[c]pyrrol-2-yl]methyl}phenyl)-2-methylbutan-2-ol
• IUPAC传统名: 4-(4-{[(3aS,6aS)-3a-(hydroxymethyl)-hexahydrocyclopenta[c]pyrrol-2-yl]methyl}phenyl)-2-methylbutan-2-ol
• 别名: 4-(4-{[(3aS*,6aS*)-3a-(hydroxymethyl)hexahydrocyclopenta[c]pyrrol-2(1H)-yl]methyl}phenyl)-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 14.892205
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.58274937
• LogD (pH = 7.4): 0.7340451
• Log P: 2.7914898
• 摩尔折射率: 95.2854 cm^3
• 极化性: 37.348484 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.3
• LOG S: -2.47
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 6