N,N-dimethyl-2-[(1S,5R)-3-(6-methylpyridine-2-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide

• ChemBase编号: 431408
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3nc(ccc3)C)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: Cc1cccc(n1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C18H24N4O3/c1-12-5-4-6-15(19-12)18(25)21-9-13-7-8-14(10-21)22(17(13)24)11-16(23)20(2)3/h4-6,13-14H,7-11H2,1-3H3/t13-,14+/m0/s1
• InChIKey: WHQAPDSLIQWXBD-UONOGXRCSA-N

名称和登记号

名称

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

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): -0.5532383
• LogD (pH = 7.4): -0.5531522
• Log P: -0.55315113
• 摩尔折射率: 92.2373 cm^3
• 极化性: 35.299667 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.93
• LOG S: -2.23
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 3