(1R,5R)-3-benzoyl-6-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 395266
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(Cc3oc(nn3)C(C)C)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1ccccc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1nnc(o1)C(C)C
• InChI: InChI=1S/C20H26N4O2/c1-14(2)19-22-21-18(26-19)13-23-10-15-8-9-17(23)12-24(11-15)20(25)16-6-4-3-5-7-16/h3-7,14-15,17H,8-13H2,1-2H3/t15-,17-/m1/s1
• InChIKey: HBMDFHPOYMUCQQ-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-benzoyl-6-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-benzoyl-6-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-benzoyl-6-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.961672
• LogD (pH = 7.4): 1.8001137
• Log P: 1.8341101
• 摩尔折射率: 101.3086 cm^3
• 极化性: 38.11467 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: 5
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.4
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4