N-(2,5-dimethoxyphenyl)-3-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-3-oxopropanamide

• ChemBase编号: 788609
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: C(=O)(N1[C@@H](C=CC[C@H]1CC=C)C)CC(=O)Nc1cc(ccc1OC)OC
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)CC(=O)Nc1cc(OC)ccc1OC)C
• InChI: InChI=1S/C20H26N2O4/c1-5-7-15-9-6-8-14(2)22(15)20(24)13-19(23)21-17-12-16(25-3)10-11-18(17)26-4/h5-6,8,10-12,14-15H,1,7,9,13H2,2-4H3,(H,21,23)/t14-,15-/m1/s1
• InChIKey: DZYURHINGIQRPU-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-dimethoxyphenyl)-3-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-3-oxopropanamide
• IUPAC传统名: N-(2,5-dimethoxyphenyl)-3-[(2R,6R)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridin-1-yl]-3-oxopropanamide
• 别名: 3-[(2R*,6R*)-2-allyl-6-methyl-3,6-dihydropyridin-1(2H)-yl]-N-(2,5-dimethoxyphenyl)-3-oxopropanamide

理论计算性质

JChem

• Acid pKa: 11.941308
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5688565
• LogD (pH = 7.4): 2.5688448
• Log P: 2.5688567
• 摩尔折射率: 102.9184 cm^3
• 极化性: 38.661625 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.86
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7