2-[(1S,5R)-3-[2-(2-methoxyphenyl)acetyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide

• ChemBase编号: 657780
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cc3c(OC)cccc3)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: COc1ccccc1CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C20H27N3O4/c1-21(2)19(25)13-23-16-9-8-15(20(23)26)11-22(12-16)18(24)10-14-6-4-5-7-17(14)27-3/h4-7,15-16H,8-13H2,1-3H3/t15-,16+/m0/s1
• InChIKey: NHTZXZKHRGMRRM-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-[2-(2-methoxyphenyl)acetyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-3-[2-(2-methoxyphenyl)acetyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• 别名: 2-{(1S*,5R*)-3-[(2-methoxyphenyl)acetyl]-7-oxo-3,6-diazabicyclo[3.2.2]non-6-yl}-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 19.532808
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.030205168
• LogD (pH = 7.4): -0.03020507
• Log P: -0.030205067
• 摩尔折射率: 100.6893 cm^3
• 极化性: 38.98538 Å^3
• 极化表面积: 70.16 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: 0
• Log P: 0.42
• LOG S: -2.28
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5