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

• ChemBase编号: 822356
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: [C@H]12C([C@H](C1)CC=C2CCNC(=O)C1CCN(C(=O)COC)CC1)(C)C
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)NCCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C20H32N2O3/c1-20(2)16-5-4-14(17(20)12-16)6-9-21-19(24)15-7-10-22(11-8-15)18(23)13-25-3/h4,15-17H,5-13H2,1-3H3,(H,21,24)/t16-,17-/m0/s1
• InChIKey: KRVOBMQITLDMDR-IRXDYDNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.928466
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0609148
• LogD (pH = 7.4): 1.0609149
• Log P: 1.0609149
• 摩尔折射率: 98.8042 cm^3
• 极化性: 38.252125 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 2.6
• LOG S: -3.96
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6