N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]quinoxaline-5-carboxamide

• ChemBase编号: 382515
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: c1(C(=O)N[C@@H]2C[C@H](N(C2)C)CO)c2nccnc2ccc1
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)c1cccc2c1nccn2
• InChI: InChI=1S/C15H18N4O2/c1-19-8-10(7-11(19)9-20)18-15(21)12-3-2-4-13-14(12)17-6-5-16-13/h2-6,10-11,20H,7-9H2,1H3,(H,18,21)/t10-,11+/m1/s1
• InChIKey: DMQCYRJELRVUDE-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]quinoxaline-5-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]quinoxaline-5-carboxamide
• 别名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]quinoxaline-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.5154
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.71308
• LogD (pH = 7.4): -0.9546244
• Log P: -0.2900938
• 摩尔折射率: 77.9737 cm^3
• 极化性: 31.357883 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.53
• LOG S: -1.74
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 3