(1S,5R)-6-[(dimethylcarbamoyl)methyl]-N-(2,4-dimethylphenyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 516354
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Nc3c(cc(cc3)C)C)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: Cc1ccc(c(c1)C)NC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C20H28N4O3/c1-13-5-8-17(14(2)9-13)21-20(27)23-10-15-6-7-16(11-23)24(19(15)26)12-18(25)22(3)4/h5,8-9,15-16H,6-7,10-12H2,1-4H3,(H,21,27)/t15-,16+/m0/s1
• InChIKey: JWHGBBLDUUXXMM-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethylcarbamoyl)methyl]-N-(2,4-dimethylphenyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1S,5R)-6-[(dimethylcarbamoyl)methyl]-N-(2,4-dimethylphenyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1S*,5R*)-6-[2-(dimethylamino)-2-oxoethyl]-N-(2,4-dimethylphenyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.983806
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.227668
• LogD (pH = 7.4): 1.227668
• Log P: 1.2276682
• 摩尔折射率: 104.7184 cm^3
• 极化性: 39.27284 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.68
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 3