3-[(3S,5R)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidine-1-carbonyl]-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 737364
• 分子式: C20H28N4O4
• 平均质量: 388.46072
• 单一同位素质量: 388.2110554
• SMILES: c1(nc2c([nH]c1=O)cccc2)C(=O)N1C[C@H](C[C@@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@H]1C[C@H](CO)CN(C1)C(=O)c1nc2ccccc2[nH]c1=O)C
• InChI: InChI=1S/C20H28N4O4/c1-23(7-8-28-2)10-14-9-15(13-25)12-24(11-14)20(27)18-19(26)22-17-6-4-3-5-16(17)21-18/h3-6,14-15,25H,7-13H2,1-2H3,(H,22,26)/t14-,15+/m1/s1
• InChIKey: WLPHINOEZQJKSV-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,5R)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidine-1-carbonyl]-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 3-[(3S,5R)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidine-1-carbonyl]-1H-quinoxalin-2-one
• 别名: 3-[((3S*,5R*)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-1-yl)carbonyl]quinoxalin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.005551
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0095012
• LogD (pH = 7.4): -1.5220777
• Log P: 0.17705262
• 摩尔折射率: 109.8804 cm^3
• 极化性: 40.633884 Å^3
• 极化表面积: 94.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.59
• LOG S: -3.33
• 极化表面积: 98.76 Å^2
• 可自由旋转的化学键: 7