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

• ChemBase编号: 574144
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: N1(C(=O)c2[nH]ccc2)[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)c1ccc[nH]1)N(C)C
• InChI: InChI=1S/C15H22N4O2/c1-17(2)15(21)18-8-11-5-6-12(10-18)19(9-11)14(20)13-4-3-7-16-13/h3-4,7,11-12,16H,5-6,8-10H2,1-2H3/t11-,12+/m0/s1
• InChIKey: HMJYBLNCVCKUNE-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.752566
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.029029613
• LogD (pH = 7.4): 0.02902995
• Log P: 0.029030142
• 摩尔折射率: 80.1789 cm^3
• 极化性: 30.207119 Å^3
• 极化表面积: 59.65 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: -0.84
• LOG S: -1.91
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 1