(1R,5S)-6-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-6-azabicyclo[3.2.1]octane

• ChemBase编号: 430646
• 分子式: C16H18ClN3O
• 平均质量: 303.78662
• 单一同位素质量: 303.11383989
• SMILES: n1c(noc1CN1[C@@H]2C[C@H](C1)CCC2)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc(n1)CN1C[C@H]2C[C@@H]1CCC2
• InChI: InChI=1S/C16H18ClN3O/c17-13-6-4-12(5-7-13)16-18-15(21-19-16)10-20-9-11-2-1-3-14(20)8-11/h4-7,11,14H,1-3,8-10H2/t11-,14+/m1/s1
• InChIKey: DIRGTPYMRBRJFW-RISCZKNCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-6-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-6-azabicyclo[3.2.1]octane
• 别名: (1R*,5S*)-6-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-6-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2103394
• LogD (pH = 7.4): 3.0003603
• Log P: 4.0007744
• 摩尔折射率: 93.9129 cm^3
• 极化性: 32.382957 Å^3
• 极化表面积: 42.16 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: 0
• Log P: 3.65
• LOG S: -2.86
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3