(1R,5S)-6-methyl-7-oxo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 842519
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C1(=O)N([C@@H]2CN(C(=O)Nc3cc(N4C(=O)CCC4)ccc3)C[C@H]1CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H](C1=O)CN(C2)C(=O)Nc1cccc(c1)N1CCCC1=O
• InChI: InChI=1S/C19H24N4O3/c1-21-16-8-7-13(18(21)25)11-22(12-16)19(26)20-14-4-2-5-15(10-14)23-9-3-6-17(23)24/h2,4-5,10,13,16H,3,6-9,11-12H2,1H3,(H,20,26)/t13-,16+/m1/s1
• InChIKey: ZJYHNNMHLNQYRX-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-methyl-7-oxo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5S)-6-methyl-7-oxo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5S*)-6-methyl-7-oxo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.118184
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.41121182
• LogD (pH = 7.4): 0.41121113
• Log P: 0.41121194
• 摩尔折射率: 97.81 cm^3
• 极化性: 36.85463 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.23
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 2