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

• ChemBase编号: 493220
• 分子式: C20H28N4O4
• 平均质量: 388.46072
• 单一同位素质量: 388.2110554
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)NCc3ccc(cc3)OC)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: COc1ccc(cc1)CNC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C20H28N4O4/c1-22(2)18(25)13-24-16-7-6-15(19(24)26)11-23(12-16)20(27)21-10-14-4-8-17(28-3)9-5-14/h4-5,8-9,15-16H,6-7,10-13H2,1-3H3,(H,21,27)/t15-,16+/m0/s1
• InChIKey: GUGGIZREZXTSSM-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.969704
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24994138
• LogD (pH = 7.4): -0.24994124
• Log P: -0.24994124
• 摩尔折射率: 104.1534 cm^3
• 极化性: 40.134975 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.54
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5