[(3aS,6aS)-2-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)-octahydrocyclopenta[c]pyrrol-3a-yl]methanol

• ChemBase编号: 839214
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)CN1C[C@]2([C@@H](C1)CCC2)CO
• Canonical SMILES: OC[C@]12CCC[C@@H]2CN(C1)Cc1nc(oc1C)c1ccc(cc1)SC
• InChI: InChI=1S/C20H26N2O2S/c1-14-18(11-22-10-16-4-3-9-20(16,12-22)13-23)21-19(24-14)15-5-7-17(25-2)8-6-15/h5-8,16,23H,3-4,9-13H2,1-2H3/t16-,20+/m1/s1
• InChIKey: ICQLYDMPANRGND-UZLBHIALSA-N

名称和登记号

名称

• IUPAC标准名: [(3aS,6aS)-2-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)-octahydrocyclopenta[c]pyrrol-3a-yl]methanol
• IUPAC传统名: [(3aS,6aS)-2-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol
• 别名: [(3aS*,6aS*)-2-({5-methyl-2-[4-(methylthio)phenyl]-1,3-oxazol-4-yl}methyl)hexahydrocyclopenta[c]pyrrol-3a(1H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.060604
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.32262537
• LogD (pH = 7.4): 2.0960524
• Log P: 3.0043702
• 摩尔折射率: 113.2539 cm^3
• 极化性: 40.49463 Å^3
• 极化表面积: 49.5 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: 4
• 质子供体: 1
• Log P: 3.39
• LOG S: -3.7
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 5