(1S,5R)-N-benzyl-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 376397
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(C(=O)NCc3ccccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1)NCc1ccccc1
• InChI: InChI=1S/C21H24N4O2/c26-20(18-7-4-10-22-12-18)24-13-17-8-9-19(15-24)25(14-17)21(27)23-11-16-5-2-1-3-6-16/h1-7,10,12,17,19H,8-9,11,13-15H2,(H,23,27)/t17-,19+/m0/s1
• InChIKey: MOMLLVINOQGFCW-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-benzyl-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1S,5R)-N-benzyl-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1S*,5R*)-N-benzyl-3-(3-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.760871
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3073308
• LogD (pH = 7.4): 1.3122069
• Log P: 1.3122696
• 摩尔折射率: 103.1016 cm^3
• 极化性: 39.31882 Å^3
• 极化表面积: 65.54 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: 3
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.62
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3