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

• ChemBase编号: 731973
• 分子式: C17H20ClN3O
• 平均质量: 317.8132
• 单一同位素质量: 317.12948996
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN1[C@H]2CC[C@@H]1CNC2
• Canonical SMILES: Clc1cccc(c1)c1nc(c(o1)C)CN1[C@@H]2CNC[C@H]1CC2
• InChI: InChI=1S/C17H20ClN3O/c1-11-16(10-21-14-5-6-15(21)9-19-8-14)20-17(22-11)12-3-2-4-13(18)7-12/h2-4,7,14-15,19H,5-6,8-10H2,1H3/t14-,15+
• InChIKey: MPXIFCSBRLJCOJ-GASCZTMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4256628
• LogD (pH = 7.4): 0.788802
• Log P: 2.7557855
• 摩尔折射率: 97.4808 cm^3
• 极化性: 34.6945 Å^3
• 极化表面积: 41.3 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: 3.17
• LOG S: -3.22
• 极化表面积: 41.3 Å^2
• 可自由旋转的化学键: 3