(1R,5R)-N,N-dimethyl-6-(4-oxo-1,4-dihydroquinoline-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 849270
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)N(C)C)C[C@@H](C2)CC3)[nH]c2c(c(=O)c1)cccc2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cc(=O)c2c([nH]1)cccc2)N(C)C
• InChI: InChI=1S/C20H24N4O3/c1-22(2)20(27)23-10-13-7-8-14(12-23)24(11-13)19(26)17-9-18(25)15-5-3-4-6-16(15)21-17/h3-6,9,13-14H,7-8,10-12H2,1-2H3,(H,21,25)/t13-,14+/m0/s1
• InChIKey: KRTKCTHJUZKQID-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-(4-oxo-1,4-dihydroquinoline-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-(4-oxo-1H-quinoline-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-[(4-oxo-1,4-dihydroquinolin-2-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.273833
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.97516644
• LogD (pH = 7.4): 0.9242432
• Log P: 0.97587264
• 摩尔折射率: 104.5524 cm^3
• 极化性: 38.44826 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.74
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 1