N,N-dimethyl-2-[(1S,5R)-6-[(phenylcarbamoyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase编号: 547578
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1([C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2)CC(=O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)CN1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C
• InChI: InChI=1S/C19H28N4O2/c1-21(2)19(25)14-22-10-15-8-9-17(12-22)23(11-15)13-18(24)20-16-6-4-3-5-7-16/h3-7,15,17H,8-14H2,1-2H3,(H,20,24)/t15-,17+/m0/s1
• InChIKey: DIAUDUMUZYDQFR-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-6-[(phenylcarbamoyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-6-[(phenylcarbamoyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• 别名: 2-[(1S*,5R*)-6-(2-anilino-2-oxoethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 13.500668
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7374343
• LogD (pH = 7.4): 0.01687399
• Log P: 0.63805324
• 摩尔折射率: 99.9217 cm^3
• 极化性: 38.269306 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.87
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5