(1S,5R)-3-acetyl-N-phenyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 824429
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: N1(C(=O)Nc2ccccc2)[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C)Nc1ccccc1
• InChI: InChI=1S/C16H21N3O2/c1-12(20)18-9-13-7-8-15(11-18)19(10-13)16(21)17-14-5-3-2-4-6-14/h2-6,13,15H,7-11H2,1H3,(H,17,21)/t13-,15+/m0/s1
• InChIKey: PFOKKJNGYIPPPG-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.390932
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.96886265
• LogD (pH = 7.4): 0.9688624
• Log P: 0.96886283
• 摩尔折射率: 81.5338 cm^3
• 极化性: 30.833113 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.16
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 1