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

• ChemBase编号: 470447
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1oc(nn1)c1ccccc1)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C19H24N4O3/c1-25-10-9-23-16-8-7-15(19(23)24)11-22(12-16)13-17-20-21-18(26-17)14-5-3-2-4-6-14/h2-6,15-16H,7-13H2,1H3/t15-,16+/m0/s1
• InChIKey: TYGMPHYTGLNUAW-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3681012
• LogD (pH = 7.4): 0.30123827
• Log P: 0.7047132
• 摩尔折射率: 108.5431 cm^3
• 极化性: 37.951797 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: 0.87
• LOG S: -2.54
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6