(1S,5R)-6-benzyl-3-(1-methyl-1H-imidazole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 795400
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3n(ccn3)C)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccc1)CN(C2)C(=O)c1nccn1C
• InChI: InChI=1S/C19H22N4O2/c1-21-10-9-20-17(21)19(25)22-12-15-7-8-16(13-22)23(18(15)24)11-14-5-3-2-4-6-14/h2-6,9-10,15-16H,7-8,11-13H2,1H3/t15-,16+/m0/s1
• InChIKey: BZRDWGKTYMNAGT-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-(1-methyl-1H-imidazole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-(1-methylimidazole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-[(1-methyl-1H-imidazol-2-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2344931
• LogD (pH = 7.4): 1.2361114
• Log P: 1.236132
• 摩尔折射率: 94.4158 cm^3
• 极化性: 35.833797 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.63
• LOG S: -2.21
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3