6-methyl-4-[(2R,6S)-6-phenyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 822273
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: N1(C(=O)c2cc(=O)[nH]c(c2)C)[C@@H](C=CC[C@H]1CC=C)c1ccccc1
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1cc(C)[nH]c(=O)c1)c1ccccc1
• InChI: InChI=1S/C21H22N2O2/c1-3-8-18-11-7-12-19(16-9-5-4-6-10-16)23(18)21(25)17-13-15(2)22-20(24)14-17/h3-7,9-10,12-14,18-19H,1,8,11H2,2H3,(H,22,24)/t18-,19+/m1/s1
• InChIKey: WLFIYBWWRFYNDF-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-[(2R,6S)-6-phenyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-4-[(2S,6R)-2-phenyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine-1-carbonyl]-1H-pyridin-2-one
• 别名: 4-{[(2R*,6S*)-2-allyl-6-phenyl-3,6-dihydropyridin-1(2H)-yl]carbonyl}-6-methylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.96686
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8026636
• LogD (pH = 7.4): 2.802564
• Log P: 2.8026683
• 摩尔折射率: 102.4545 cm^3
• 极化性: 37.94992 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.25
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 4