2-[(1S,5R)-6-(2-acetylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

• ChemBase编号: 445998
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)c2c(C(=O)C)cccc2)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccccc1C(=O)C
• InChI: InChI=1S/C20H27N3O3/c1-14(24)17-6-4-5-7-18(17)20(26)23-11-15-8-9-16(23)12-22(10-15)13-19(25)21(2)3/h4-7,15-16H,8-13H2,1-3H3/t15-,16+/m0/s1
• InChIKey: BLFJQRXFJHHTAJ-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.478733
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.56001437
• LogD (pH = 7.4): 0.3256936
• Log P: 0.3644843
• 摩尔折射率: 100.9043 cm^3
• 极化性: 38.439842 Å^3
• 极化表面积: 60.93 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: 4
• 质子供体: 0
• Log P: -0.61
• LOG S: -2.6
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4