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

• ChemBase编号: 747133
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)Nc2c(CC)cccc2)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: CCc1ccccc1NC(=O)N1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C
• InChI: InChI=1S/C20H30N4O2/c1-4-16-7-5-6-8-18(16)21-20(26)24-12-15-9-10-17(24)13-23(11-15)14-19(25)22(2)3/h5-8,15,17H,4,9-14H2,1-3H3,(H,21,26)/t15-,17+/m0/s1
• InChIKey: UBYHCUSPLOWMGN-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.502223
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.043445572
• LogD (pH = 7.4): 1.5751071
• Log P: 1.8183514
• 摩尔折射率: 104.605 cm^3
• 极化性: 39.64276 Å^3
• 极化表面积: 55.89 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: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.47
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4