3-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidine-1-carbonyl]-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 464933
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: c1(nc2c([nH]c1=O)cccc2)C(=O)N1C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1nc2ccccc2[nH]c1=O)C
• InChI: InChI=1S/C19H26N4O4/c1-22(7-8-27-2)9-13-10-23(11-14(13)12-24)19(26)17-18(25)21-16-6-4-3-5-15(16)20-17/h3-6,13-14,24H,7-12H2,1-2H3,(H,21,25)/t13-,14-/m1/s1
• InChIKey: YKOXRZKNVRBXDS-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidine-1-carbonyl]-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 3-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidine-1-carbonyl]-1H-quinoxalin-2-one
• 别名: 3-[((3R*,4R*)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-1-yl)carbonyl]quinoxalin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.002394
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.3319578
• LogD (pH = 7.4): -1.7105037
• Log P: -0.1637707
• 摩尔折射率: 105.2794 cm^3
• 极化性: 38.79918 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: -1.99
• LOG S: -1.54
• 极化表面积: 98.76 Å^2
• 可自由旋转的化学键: 7