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

• ChemBase编号: 412636
• 分子式: C20H23F3N2O2
• 平均质量: 380.4040296
• 单一同位素质量: 380.17116265
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1C[C@]2([C@@H](C1)CCC2)CO
• Canonical SMILES: OC[C@]12CCC[C@@H]2CN(C1)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H23F3N2O2/c1-13-17(10-25-9-16-6-3-7-19(16,11-25)12-26)24-18(27-13)14-4-2-5-15(8-14)20(21,22)23/h2,4-5,8,16,26H,3,6-7,9-12H2,1H3/t16-,19+/m1/s1
• InChIKey: IHOCUXBFLOKQET-APWZRJJASA-N

名称和登记号

名称

• IUPAC标准名: [(3aS,6aS)-2-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-octahydrocyclopenta[c]pyrrol-3a-yl]methanol
• IUPAC传统名: [(3aS,6aS)-2-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol
• 别名: [(3aS*,6aS*)-2-({5-methyl-2-[3-(trifluoromethyl)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): 0.5917888
• LogD (pH = 7.4): 2.3657067
• Log P: 3.2540014
• 摩尔折射率: 106.4687 cm^3
• 极化性: 36.630634 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: 3.6
• LOG S: -4.04
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 4