(1R,5R)-3-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase编号: 477020
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: n1c(noc1CCC(=O)N1C[C@@H]2C(=O)N[C@@H](C1)CCC2)c1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CCC[C@H](C1)C(=O)N2)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H22N4O3/c24-17(23-11-14-7-4-8-15(12-23)20-19(14)25)10-9-16-21-18(22-26-16)13-5-2-1-3-6-13/h1-3,5-6,14-15H,4,7-12H2,(H,20,25)/t14-,15-/m1/s1
• InChIKey: HWASCCFFJDXKIU-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC传统名: (1R,5R)-3-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• 别名: (1S*,5R*)-3-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-3,9-diazabicyclo[3.3.2]decan-10-one

理论计算性质

JChem

• Acid pKa: 13.863235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7865152
• LogD (pH = 7.4): 1.7865152
• Log P: 1.7865155
• 摩尔折射率: 106.2838 cm^3
• 极化性: 36.95298 Å^3
• 极化表面积: 88.33 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: 1.32
• LOG S: -2.91
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4