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

• ChemBase编号: 479349
• 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)N(c3ccccc3)C)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)N(c1ccccc1)C)C
• InChI: InChI=1S/C19H26N4O3/c1-20(2)17(24)13-23-16-10-9-14(18(23)25)11-22(12-16)19(26)21(3)15-7-5-4-6-8-15/h4-8,14,16H,9-13H2,1-3H3/t14-,16+/m0/s1
• InChIKey: MBJWOYMEQSAKIZ-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.532808
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.06489137
• LogD (pH = 7.4): 0.06489143
• Log P: 0.06489143
• 摩尔折射率: 97.7519 cm^3
• 极化性: 37.58683 Å^3
• 极化表面积: 64.17 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: 0
• Log P: 0.81
• LOG S: -2.5
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 3