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

• ChemBase编号: 346450
• 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)c3cnc(cc3)C)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: Cc1ccc(cn1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C18H24N4O3/c1-12-4-5-13(8-19-12)17(24)21-9-14-6-7-15(10-21)22(18(14)25)11-16(23)20(2)3/h4-5,8,14-15H,6-7,9-11H2,1-3H3/t14-,15+/m0/s1
• InChIKey: GPKWPOLRWVMHDI-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-3-(6-methylpyridine-3-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-3-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• 别名: N,N-dimethyl-2-{(1S*,5R*)-3-[(6-methyl-3-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): -0.9676715
• LogD (pH = 7.4): -0.93937534
• Log P: -0.93900144
• 摩尔折射率: 92.6093 cm^3
• 极化性: 35.29467 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: -1.21
• LOG S: -1.99
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 3