N-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-2,8-dimethylquinoline-4-carboxamide

• ChemBase编号: 423774
• 分子式: C20H22N2O
• 平均质量: 306.40148
• 单一同位素质量: 306.17321333
• SMILES: c1(c2c(nc(c1)C)c(ccc2)C)C(=O)NC[C@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: Cc1cc(C(=O)NC[C@@H]2C[C@H]3C[C@@H]2C=C3)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C20H22N2O/c1-12-4-3-5-17-18(8-13(2)22-19(12)17)20(23)21-11-16-10-14-6-7-15(16)9-14/h3-8,14-16H,9-11H2,1-2H3,(H,21,23)/t14-,15+,16+/m1/s1
• InChIKey: GUCCTVKIYRYWQU-PMPSAXMXSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-2,8-dimethylquinoline-4-carboxamide
• IUPAC传统名: N-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-2,8-dimethylquinoline-4-carboxamide
• 别名: N-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-2,8-dimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.2676
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2638412
• LogD (pH = 7.4): 3.2680595
• Log P: 3.2681136
• 摩尔折射率: 93.1427 cm^3
• 极化性: 36.38151 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.94
• LOG S: -4.8
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 3