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

• ChemBase编号: 506371
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: c1(nc2c([nH]c1=O)cccc2)C(=O)N1C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1nc2ccccc2[nH]c1=O)C
• InChI: InChI=1S/C18H24N4O4/c1-21(6-7-23)8-12-9-22(10-13(12)11-24)18(26)16-17(25)20-15-5-3-2-4-14(15)19-16/h2-5,12-13,23-24H,6-11H2,1H3,(H,20,25)/t12-,13-/m1/s1
• InChIKey: BZKWIYZKCCNWFT-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.002943
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.0064096
• LogD (pH = 7.4): -2.4117954
• Log P: -0.8068972
• 摩尔折射率: 100.5282 cm^3
• 极化性: 36.895332 Å^3
• 极化表面积: 105.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.55
• LOG S: -1.81
• 极化表面积: 109.76 Å^2
• 可自由旋转的化学键: 6