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

• ChemBase编号: 729312
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Nc3c(C)cccc3)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: CN(C(=O)CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Nc1ccccc1C)C
• InChI: InChI=1S/C19H26N4O3/c1-13-6-4-5-7-16(13)20-19(26)22-10-14-8-9-15(11-22)23(18(14)25)12-17(24)21(2)3/h4-7,14-15H,8-12H2,1-3H3,(H,20,26)/t14-,15+/m0/s1
• InChIKey: IUUQUKZQVCCRAD-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.594315
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7142467
• LogD (pH = 7.4): 0.71424645
• Log P: 0.71424675
• 摩尔折射率: 99.6772 cm^3
• 极化性: 37.512974 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: 0.43
• LOG S: -2.18
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 3