1-{2-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-2-oxoethyl}-1,4-dihydroquinolin-4-one

• ChemBase编号: 774321
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: n1(c2c(c(=O)cc1)cccc2)CC(=O)N1[C@@H](C=CC[C@H]1CC=C)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)Cn1ccc(=O)c2c1cccc2)C
• InChI: InChI=1S/C20H22N2O2/c1-3-7-16-9-6-8-15(2)22(16)20(24)14-21-13-12-19(23)17-10-4-5-11-18(17)21/h3-6,8,10-13,15-16H,1,7,9,14H2,2H3/t15-,16-/m1/s1
• InChIKey: LIHWUKYSTUZARY-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]-2-oxoethyl}-1,4-dihydroquinolin-4-one
• IUPAC传统名: 1-{2-[(2R,6R)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl}quinolin-4-one
• 别名: 1-{2-[(2R*,6R*)-2-allyl-6-methyl-3,6-dihydropyridin-1(2H)-yl]-2-oxoethyl}quinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 16.671167
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0448596
• LogD (pH = 7.4): 3.0448601
• Log P: 3.0448601
• 摩尔折射率: 98.065 cm^3
• 极化性: 36.3266 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 2.57
• LOG S: -3.75
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 4