3-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidine-1-carbonyl]-1-methyl-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 751519
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(c(=O)n(c2c(n1)cccc2)C)C(=O)N1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: C[C@@H]1CN(CC[C@]1(C)O)C(=O)c1nc2ccccc2n(c1=O)C
• InChI: InChI=1S/C17H21N3O3/c1-11-10-20(9-8-17(11,2)23)16(22)14-15(21)19(3)13-7-5-4-6-12(13)18-14/h4-7,11,23H,8-10H2,1-3H3/t11-,17+/m1/s1
• InChIKey: LBAINNPJQHKGHZ-DIFFPNOSSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidine-1-carbonyl]-1-methyl-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 3-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidine-1-carbonyl]-1-methylquinoxalin-2-one
• 别名: 3-{[(3R*,4S*)-4-hydroxy-3,4-dimethylpiperidin-1-yl]carbonyl}-1-methylquinoxalin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.7163515
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7709847
• LogD (pH = 7.4): 0.7709848
• Log P: 0.7709848
• 摩尔折射率: 88.2599 cm^3
• 极化性: 32.880558 Å^3
• 极化表面积: 73.21 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.01
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 1