N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-N'-(2-methylphenyl)propanediamide

• ChemBase编号: 759116
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: C(=O)(Nc1c(C)cccc1)CC(=O)NCC[C@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: O=C(CC(=O)Nc1ccccc1C)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C19H24N2O2/c1-13-4-2-3-5-17(13)21-19(23)12-18(22)20-9-8-16-11-14-6-7-15(16)10-14/h2-7,14-16H,8-12H2,1H3,(H,20,22)(H,21,23)/t14-,15+,16-/m1/s1
• InChIKey: USISHFVZKXHGSQ-OWCLPIDISA-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}-N'-(2-methylphenyl)propanediamide
• IUPAC传统名: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-N'-(2-methylphenyl)propanediamide
• 别名: N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-N'-(2-methylphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.189186
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.8180597
• LogD (pH = 7.4): 2.818059
• Log P: 2.8180597
• 摩尔折射率: 93.2588 cm^3
• 极化性: 34.897175 Å^3
• 极化表面积: 58.2 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: 2
• 质子供体: 2
• Log P: 2.51
• LOG S: -3.62
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 6