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

• ChemBase编号: 693858
• 分子式: C24H22N2O2
• 平均质量: 370.44368
• 单一同位素质量: 370.16812795
• SMILES: c1(C(=O)N2[C@@H](C=CC[C@H]2CC=C)c2ccccc2)[nH]c2c(c(=O)c1)cccc2
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1cc(=O)c2c([nH]1)cccc2)c1ccccc1
• InChI: InChI=1S/C24H22N2O2/c1-2-9-18-12-8-15-22(17-10-4-3-5-11-17)26(18)24(28)21-16-23(27)19-13-6-7-14-20(19)25-21/h2-8,10-11,13-16,18,22H,1,9,12H2,(H,25,27)/t18-,22+/m1/s1
• InChIKey: XHFQOMLMIXFMAH-GCJKJVERSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.236969
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.725468
• LogD (pH = 7.4): 4.6703463
• Log P: 4.7262363
• 摩尔折射率: 114.9149 cm^3
• 极化性: 42.248753 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: 3.12
• LOG S: -4.56
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 4