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

• ChemBase编号: 734044
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1nc(on1)CC(C)C)Cc1ccccc1
• Canonical SMILES: CC(Cc1onc(n1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1)C
• InChI: InChI=1S/C21H28N4O2/c1-15(2)10-20-22-19(23-27-20)14-24-12-17-8-9-18(13-24)25(21(17)26)11-16-6-4-3-5-7-16/h3-7,15,17-18H,8-14H2,1-2H3/t17-,18+/m0/s1
• InChIKey: MITWWUYWYNISQP-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-[(5-isobutyl-1,2,4-oxadiazol-3-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): 2.9774258
• LogD (pH = 7.4): 3.2719631
• Log P: 3.2773707
• 摩尔折射率: 105.102 cm^3
• 极化性: 40.167442 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.6
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6