N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2,3-dimethylquinoxaline-6-carboxamide

• ChemBase编号: 584626
• 分子式: C16H19FN4O
• 平均质量: 302.3466632
• 单一同位素质量: 302.15428947
• SMILES: n1c2c(nc(c1C)C)ccc(C(=O)NC[C@H]1NC[C@H](C1)F)c2
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C16H19FN4O/c1-9-10(2)21-15-5-11(3-4-14(15)20-9)16(22)19-8-13-6-12(17)7-18-13/h3-5,12-13,18H,6-8H2,1-2H3,(H,19,22)/t12-,13-/m0/s1
• InChIKey: TXFOWMNICJEQPC-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2,3-dimethylquinoxaline-6-carboxamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2,3-dimethylquinoxaline-6-carboxamide
• 别名: N-{[(2S,4S)-4-fluoro-2-pyrrolidinyl]methyl}-2,3-dimethyl-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.792677
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5226955
• LogD (pH = 7.4): -1.0028629
• Log P: 0.48069036
• 摩尔折射率: 80.1699 cm^3
• 极化性: 32.104 Å^3
• 极化表面积: 66.91 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: 4
• 质子供体: 2
• Log P: 0.79
• LOG S: -2.08
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 3