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

• ChemBase编号: 711968
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Nc3ccc(cc3)OC)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: COc1ccc(cc1)NC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C19H26N4O4/c1-21(2)17(24)12-23-15-7-4-13(18(23)25)10-22(11-15)19(26)20-14-5-8-16(27-3)9-6-14/h5-6,8-9,13,15H,4,7,10-12H2,1-3H3,(H,20,26)/t13-,15+/m0/s1
• InChIKey: PXLLSZYEJKOCQK-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.029453
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.04315404
• LogD (pH = 7.4): 0.043153994
• Log P: 0.04315409
• 摩尔折射率: 101.0992 cm^3
• 极化性: 38.292336 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.19
• LOG S: -3.08
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4