1-[({2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}carbamoyl)methyl]piperidine-4-carboxamide

• ChemBase编号: 329867
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: [C@H]12C([C@H](C1)CC=C2CCNC(=O)CN1CCC(C(=O)N)CC1)(C)C
• Canonical SMILES: O=C(CN1CCC(CC1)C(=O)N)NCCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C19H31N3O2/c1-19(2)15-4-3-13(16(19)11-15)5-8-21-17(23)12-22-9-6-14(7-10-22)18(20)24/h3,14-16H,4-12H2,1-2H3,(H2,20,24)(H,21,23)/t15-,16-/m0/s1
• InChIKey: ANUNVZJHCADSDR-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[({2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}carbamoyl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[({2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}carbamoyl)methyl]piperidine-4-carboxamide
• 别名: 1-[2-({2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}amino)-2-oxoethyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.67433
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3558896
• LogD (pH = 7.4): 0.29915142
• Log P: 0.6791828
• 摩尔折射率: 95.9864 cm^3
• 极化性: 37.2394 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.7
• LOG S: -3.08
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6