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

• ChemBase编号: 343780
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(C(=O)Nc3c(CC)cccc3)C[C@H](C1)CC2
• Canonical SMILES: CCc1ccccc1NC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C21H29N3O2/c1-2-16-6-3-4-9-19(16)22-21(26)24-13-15-10-11-18(24)14-23(12-15)20(25)17-7-5-8-17/h3-4,6,9,15,17-18H,2,5,7-8,10-14H2,1H3,(H,22,26)/t15-,18+/m0/s1
• InChIKey: UDFAKMNBGKXFIW-MAUKXSAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.5021305
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1512165
• LogD (pH = 7.4): 3.1512175
• Log P: 3.1512177
• 摩尔折射率: 103.1762 cm^3
• 极化性: 39.22873 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.29
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3