N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 735300
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)NCC[C@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)C(=O)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C19H26N2O2/c1-4-17-12(2)9-16(19(23)21(17)3)18(22)20-8-7-15-11-13-5-6-14(15)10-13/h5-6,9,13-15H,4,7-8,10-11H2,1-3H3,(H,20,22)/t13-,14+,15-/m1/s1
• InChIKey: IMIPLFIRAXFYDB-QLFBSQMISA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-6-ethyl-1,5-dimethyl-2-oxopyridine-3-carboxamide
• 别名: N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.586127
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9971907
• LogD (pH = 7.4): 1.9971911
• Log P: 1.9971911
• 摩尔折射率: 94.5939 cm^3
• 极化性: 35.22884 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 2.82
• LOG S: -3.9
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 5