(1R,3S,5S)-8-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase编号: 447681
• 分子式: C18H21ClN2O2
• 平均质量: 332.82454
• 单一同位素质量: 332.1291556
• SMILES: n1c(CN2[C@H]3C[C@@H](C[C@@H]2CC3)O)c(oc1c1cc(Cl)ccc1)C
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1nc(oc1C)c1cccc(c1)Cl
• InChI: InChI=1S/C18H21ClN2O2/c1-11-17(10-21-14-5-6-15(21)9-16(22)8-14)20-18(23-11)12-3-2-4-13(19)7-12/h2-4,7,14-16,22H,5-6,8-10H2,1H3/t14-,15+,16+
• InChIKey: LVMKYOKMUDTBHE-ZSHCYNCHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC传统名: (1R,3S,5S)-8-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-8-azabicyclo[3.2.1]octan-3-ol
• 别名: (3-endo)-8-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-8-azabicyclo[3.2.1]octan-3-ol

理论计算性质

JChem

• Acid pKa: 15.160738
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.06128717
• LogD (pH = 7.4): 1.8326337
• Log P: 2.6097734
• 摩尔折射率: 100.4497 cm^3
• 极化性: 35.63259 Å^3
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -2.95
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 3