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

• ChemBase编号: 764318
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)CCc2c(OC)cccc2)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: COc1ccccc1CCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C
• InChI: InChI=1S/C21H31N3O3/c1-22(2)21(26)15-23-12-16-8-10-18(14-23)24(13-16)20(25)11-9-17-6-4-5-7-19(17)27-3/h4-7,16,18H,8-15H2,1-3H3/t16-,18+/m0/s1
• InChIKey: REGLFXQYOCVQLN-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7350801
• LogD (pH = 7.4): 0.8151634
• Log P: 1.0738996
• 摩尔折射率: 105.6171 cm^3
• 极化性: 41.114357 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.55
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6