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

• ChemBase编号: 840219
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: n1c(N2C[C@H]3C(=O)N([C@@H](C2)CC3)Cc2ccccc2)onc1c1ccccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccc1)CN(C2)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C22H22N4O2/c27-21-18-11-12-19(26(21)13-16-7-3-1-4-8-16)15-25(14-18)22-23-20(24-28-22)17-9-5-2-6-10-17/h1-10,18-19H,11-15H2/t18-,19+/m0/s1
• InChIKey: BBBPAEPUDMNHGL-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.5354247
• LogD (pH = 7.4): 4.535426
• Log P: 4.535426
• 摩尔折射率: 118.1444 cm^3
• 极化性: 40.921257 Å^3

Provided by Chembridge

• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.43