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

• ChemBase编号: 350335
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1nc(no1)C(C)C)CC1CCC1
• Canonical SMILES: CC(c1noc(n1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1)C
• InChI: InChI=1S/C18H28N4O2/c1-12(2)17-19-16(24-20-17)11-21-9-14-6-7-15(10-21)22(18(14)23)8-13-4-3-5-13/h12-15H,3-11H2,1-2H3/t14-,15+/m0/s1
• InChIKey: SVQXLFRQPYDEJZ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-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): 1.8069408
• LogD (pH = 7.4): 2.5106432
• Log P: 2.5337198
• 摩尔折射率: 92.4573 cm^3
• 极化性: 35.38983 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.68
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5