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

• ChemBase编号: 611687
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cc3nonc3C)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1)Cc1nonc1C
• InChI: InChI=1S/C19H22N4O3/c1-13-17(21-26-20-13)9-18(24)22-11-15-7-8-16(12-22)23(19(15)25)10-14-5-3-2-4-6-14/h2-6,15-16H,7-12H2,1H3/t15-,16+/m0/s1
• InChIKey: BWXXHOYXQZQHGZ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-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): 0.8396121
• LogD (pH = 7.4): 0.83961225
• Log P: 0.83961225
• 摩尔折射率: 95.7286 cm^3
• 极化性: 36.2137 Å^3
• 极化表面积: 79.54 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: 0.84
• LOG S: -2.5
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4