(1S,5R)-N-benzyl-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 779281
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)NCc3ccccc3)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H](C1)C(=O)N2Cc1ccccn1)NCc1ccccc1
• InChI: InChI=1S/C21H24N4O2/c26-20-17-9-10-19(25(20)14-18-8-4-5-11-22-18)15-24(13-17)21(27)23-12-16-6-2-1-3-7-16/h1-8,11,17,19H,9-10,12-15H2,(H,23,27)/t17-,19+/m0/s1
• InChIKey: IWFRDDRGSXZPBK-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-benzyl-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1S,5R)-N-benzyl-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1S*,5R*)-N-benzyl-7-oxo-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.888342
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.359937
• LogD (pH = 7.4): 1.3773824
• Log P: 1.3776097
• 摩尔折射率: 101.9235 cm^3
• 极化性: 39.530804 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.17
• LOG S: -1.56
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4