2-[(1S,5R)-3-[(3,4-dimethoxypyridin-2-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide

• ChemBase编号: 742380
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(c(ccn3)OC)OC)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: COc1ccnc(c1OC)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C19H28N4O4/c1-21(2)17(24)12-23-14-6-5-13(19(23)25)9-22(10-14)11-15-18(27-4)16(26-3)7-8-20-15/h7-8,13-14H,5-6,9-12H2,1-4H3/t13-,14+/m0/s1
• InChIKey: SKXYHKREAYRVGZ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-[(3,4-dimethoxypyridin-2-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-3-[(3,4-dimethoxypyridin-2-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• 别名: 2-{(1S*,5R*)-3-[(3,4-dimethoxypyridin-2-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]non-6-yl}-N,N-dimethylacetamide

理论计算性质

JChem

• Log P: -0.6608379
• 摩尔折射率: 100.0929 cm^3
• 极化性: 39.091103 Å^3
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 19.53282
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.2469748
• LogD (pH = 7.4): -0.67650074

Provided by Chembridge

• Log P: -0.04
• LOG S: -3.22
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0