N-methyl-N-(4-{2-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]acetamido}phenyl)acetamide

• ChemBase编号: 445921
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(CC(=O)Nc2ccc(N(C(=O)C)C)cc2)[C@@H](C=CC[C@H]1CC=C)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1CC(=O)Nc1ccc(cc1)N(C(=O)C)C)C
• InChI: InChI=1S/C20H27N3O2/c1-5-7-19-9-6-8-15(2)23(19)14-20(25)21-17-10-12-18(13-11-17)22(4)16(3)24/h5-6,8,10-13,15,19H,1,7,9,14H2,2-4H3,(H,21,25)/t15-,19-/m1/s1
• InChIKey: JVRFWCDIQVESFL-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(4-{2-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]acetamido}phenyl)acetamide
• IUPAC传统名: N-methyl-N-(4-{2-[(2R,6R)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridin-1-yl]acetamido}phenyl)acetamide
• 别名: N-{4-[acetyl(methyl)amino]phenyl}-2-[(2R*,6R*)-2-allyl-6-methyl-3,6-dihydropyridin-1(2H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.593085
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.23886117
• LogD (pH = 7.4): 1.919997
• Log P: 2.3448362
• 摩尔折射率: 103.4402 cm^3
• 极化性: 38.819237 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.98
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6