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

• ChemBase编号: 488995
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1c(onc1Cc1ccc(cc1)OC)c1cnc(N2[C@H]3CC[C@@H]2CNC3)cc1
• Canonical SMILES: COc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)N1[C@@H]2CNC[C@H]1CC2
• InChI: InChI=1S/C21H23N5O2/c1-27-18-7-2-14(3-8-18)10-19-24-21(28-25-19)15-4-9-20(23-11-15)26-16-5-6-17(26)13-22-12-16/h2-4,7-9,11,16-17,22H,5-6,10,12-13H2,1H3/t16-,17+
• InChIKey: JULFXHKPCYZIAU-CALCHBBNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.38469425
• LogD (pH = 7.4): 1.9532255
• Log P: 3.477905
• 摩尔折射率: 117.8072 cm^3
• 极化性: 40.94541 Å^3
• 极化表面积: 76.31 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: 6
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.31
• 极化表面积: 76.31 Å^2
• 可自由旋转的化学键: 5