3-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidine-1-carbonyl]-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 365776
• 分子式: C24H21N3O3
• 平均质量: 399.44184
• 单一同位素质量: 399.15829155
• SMILES: c1(nc2c([nH]c1=O)cccc2)C(=O)N1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)c1nc2ccccc2[nH]c1=O
• InChI: InChI=1S/C24H21N3O3/c28-21-14-27(24(30)22-23(29)26-20-8-4-3-7-19(20)25-22)12-11-18(21)17-10-9-15-5-1-2-6-16(15)13-17/h1-10,13,18,21,28H,11-12,14H2,(H,26,29)/t18-,21+/m0/s1
• InChIKey: YCQZQSUCABAFMO-GHTZIAJQSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidine-1-carbonyl]-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 3-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidine-1-carbonyl]-1H-quinoxalin-2-one
• 别名: 3-{[(3S*,4S*)-3-hydroxy-4-(2-naphthyl)piperidin-1-yl]carbonyl}quinoxalin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.998446
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0926735
• LogD (pH = 7.4): 3.092571
• Log P: 3.092675
• 摩尔折射率: 116.8854 cm^3
• 极化性: 44.42957 Å^3
• 极化表面积: 82.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.82
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 2