7-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroquinoxalin-2-one

• ChemBase编号: 314583
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: N1(C(=O)c2cc3NC(=O)CNc3cc2)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc2c(c1)NC(=O)CN2)C
• InChI: InChI=1S/C19H28N4O4/c1-22(5-6-27-2)9-14-10-23(11-15(14)12-24)19(26)13-3-4-16-17(7-13)21-18(25)8-20-16/h3-4,7,14-15,20,24H,5-6,8-12H2,1-2H3,(H,21,25)/t14-,15-/m1/s1
• InChIKey: PYCCSUYFAARIJQ-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroquinoxalin-2-one
• IUPAC传统名: 7-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
• 别名: 7-[((3R*,4R*)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-1-yl)carbonyl]-3,4-dihydroquinoxalin-2(1H)-one

理论计算性质

JChem

• 摩尔折射率: 106.3418 cm^3
• 极化性: 39.01946 Å^3
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.865868
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.4779077
• LogD (pH = 7.4): -2.8563776
• Log P: -1.3096739

Provided by Chembridge

• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 3
• Log P: -2.55
• LOG S: -1.08