1-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one

• ChemBase编号: 466170
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: n1c(noc1CCC(=O)N1[C@H]2CC[C@@H]1CNC2)c1ccccc1
• Canonical SMILES: O=C(N1[C@@H]2CNC[C@H]1CC2)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C17H20N4O2/c22-16(21-13-6-7-14(21)11-18-10-13)9-8-15-19-17(20-23-15)12-4-2-1-3-5-12/h1-5,13-14,18H,6-11H2/t13-,14+
• InChIKey: FGJYNRKZSWXODP-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• IUPAC传统名: 1-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• 别名: (1R*,5S*)-8-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-3,8-diazabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.67807305
• LogD (pH = 7.4): 1.0695794
• Log P: 1.7473568
• 摩尔折射率: 96.6716 cm^3
• 极化性: 33.56788 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.2
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4