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

• ChemBase编号: 603939
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: c1(cc(=O)[nH]c(c1)CC)C(=O)NCCC1=CC[C@@H]2C([C@H]1C2)(C)C
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)NCCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C19H26N2O2/c1-4-15-9-13(10-17(22)21-15)18(23)20-8-7-12-5-6-14-11-16(12)19(14,2)3/h5,9-10,14,16H,4,6-8,11H2,1-3H3,(H,20,23)(H,21,22)/t14-,16-/m0/s1
• InChIKey: MDEFXOWQNKIOHC-HOCLYGCPSA-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}-6-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-2-ethyl-6-oxo-1H-pyridine-4-carboxamide
• 别名: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-6-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.938053
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.9213707
• LogD (pH = 7.4): 1.9212614
• Log P: 1.9213729
• 摩尔折射率: 94.0972 cm^3
• 极化性: 35.22884 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.17
• LOG S: -4.2
• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 5