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

• ChemBase编号: 594300
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(Cc3nc(no3)CCOC)C[C@H](C1)CC2
• Canonical SMILES: COCCc1noc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1
• InChI: InChI=1S/C20H26N4O3/c1-26-10-9-18-21-19(27-22-18)14-23-11-15-7-8-17(23)13-24(12-15)20(25)16-5-3-2-4-6-16/h2-6,15,17H,7-14H2,1H3/t15-,17-/m1/s1
• InChIKey: HAEBOGNAJBQWHE-NVXWUHKLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.93316585
• LogD (pH = 7.4): 1.769129
• Log P: 1.8028702
• 摩尔折射率: 103.1342 cm^3
• 极化性: 38.825733 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.77
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6