2-[(1S,5R)-6-[2-(2,4-dimethoxyphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

• ChemBase编号: 532190
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: N1(C(=O)Cc2c(cc(cc2)OC)OC)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: COc1cc(OC)ccc1CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C
• InChI: InChI=1S/C21H31N3O4/c1-22(2)21(26)14-23-11-15-5-7-17(13-23)24(12-15)20(25)9-16-6-8-18(27-3)10-19(16)28-4/h6,8,10,15,17H,5,7,9,11-14H2,1-4H3/t15-,17+/m0/s1
• InChIKey: BFSSBBKALDBGTN-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-[2-(2,4-dimethoxyphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-6-[2-(2,4-dimethoxyphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• 别名: 2-{(1S*,5R*)-6-[(2,4-dimethoxyphenyl)acetyl]-3,6-diazabicyclo[3.2.2]non-3-yl}-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3390527
• LogD (pH = 7.4): 0.21211663
• Log P: 0.47165966
• 摩尔折射率: 107.4793 cm^3
• 极化性: 41.801605 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.19
• LOG S: -3.06
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6