(1R,5R)-6-(1H-1,2,3-benzotriazole-5-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 767193
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc2c(c1)nn[nH]2)N(C)C
• InChI: InChI=1S/C17H22N6O2/c1-21(2)17(25)22-8-11-3-5-13(10-22)23(9-11)16(24)12-4-6-14-15(7-12)19-20-18-14/h4,6-7,11,13H,3,5,8-10H2,1-2H3,(H,18,19,20)/t11-,13+/m0/s1
• InChIKey: YIKPAHQFIRSSTJ-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(1H-1,2,3-benzotriazole-5-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-(1H-1,2,3-benzotriazole-5-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.204914
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.35634467
• LogD (pH = 7.4): 0.29561898
• Log P: 0.35718125
• 摩尔折射率: 93.5427 cm^3
• 极化性: 35.924488 Å^3
• 极化表面积: 85.43 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: 4
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.17
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 1