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

• ChemBase编号: 532684
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(nccc3)N)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: CN(C(=O)CN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1cccnc1N)C
• InChI: InChI=1S/C17H25N5O2/c1-20(2)15(23)11-22-14-6-5-13(17(22)24)9-21(10-14)8-12-4-3-7-19-16(12)18/h3-4,7,13-14H,5-6,8-11H2,1-2H3,(H2,18,19)/t13-,14+/m0/s1
• InChIKey: JKUPARZJFAURIM-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.53282
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4637349
• LogD (pH = 7.4): -0.89966184
• Log P: -0.66143566
• 摩尔折射率: 92.7026 cm^3
• 极化性: 35.168766 Å^3
• 极化表面积: 82.77 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: 1
• Log P: -0.68
• LOG S: -2.35
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 4