(1S,5R)-6-(cyclobutylmethyl)-3-(5-phenyl-1,2,4-oxadiazol-3-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 470356
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: n1c(N2C[C@H]3C(=O)N([C@@H](C2)CC3)CC2CCC2)noc1c1ccccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CCC1)CN(C2)c1noc(n1)c1ccccc1
• InChI: InChI=1S/C20H24N4O2/c25-19-16-9-10-17(24(19)11-14-5-4-6-14)13-23(12-16)20-21-18(26-22-20)15-7-2-1-3-8-15/h1-3,7-8,14,16-17H,4-6,9-13H2/t16-,17+/m0/s1
• InChIKey: YUGGCYZDCBUIFW-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-(5-phenyl-1,2,4-oxadiazol-3-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-(5-phenyl-1,2,4-oxadiazol-3-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-(5-phenyl-1,2,4-oxadiazol-3-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4456856
• LogD (pH = 7.4): 3.4456873
• Log P: 3.4456873
• 摩尔折射率: 110.238 cm^3
• 极化性: 37.972897 Å^3
• 极化表面积: 62.47 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: 4
• 质子供体: 0
• Log P: 2.69
• LOG S: -4.07
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4