(1S,5R)-3-acetyl-N-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 572413
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: N1(C(=O)NCc2ccccc2)[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C)NCc1ccccc1
• InChI: InChI=1S/C17H23N3O2/c1-13(21)19-10-15-7-8-16(12-19)20(11-15)17(22)18-9-14-5-3-2-4-6-14/h2-6,15-16H,7-12H2,1H3,(H,18,22)/t15-,16+/m0/s1
• InChIKey: NHMUKPUQIIGLOZ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-acetyl-N-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1S,5R)-3-acetyl-N-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1S*,5R*)-3-acetyl-N-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.237165
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.6757672
• LogD (pH = 7.4): 0.6757675
• Log P: 0.67576754
• 摩尔折射率: 84.588 cm^3
• 极化性: 32.6814 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.55
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2