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

• ChemBase编号: 692771
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: N1(C(=O)Nc2cc(C#N)ccc2)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: N#Cc1cccc(c1)NC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C
• InChI: InChI=1S/C16H20N4O/c1-19-9-13-5-6-15(11-19)20(10-13)16(21)18-14-4-2-3-12(7-14)8-17/h2-4,7,13,15H,5-6,9-11H2,1H3,(H,18,21)/t13-,15+/m0/s1
• InChIKey: OHKCIVJKAYLLGB-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.029154
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2501162
• LogD (pH = 7.4): 0.5063793
• Log P: 1.5980647
• 摩尔折射率: 82.9842 cm^3
• 极化性: 31.132153 Å^3
• 极化表面积: 59.37 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: 1.71
• LOG S: -3.0
• 极化表面积: 59.37 Å^2
• 可自由旋转的化学键: 1