6-[(3R,4S)-3-amino-4-propylpyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroquinoxaline-2,3-dione

• ChemBase编号: 847727
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: N1(C(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2
• InChI: InChI=1S/C16H20N4O3/c1-2-3-10-7-20(8-11(10)17)16(23)9-4-5-12-13(6-9)19-15(22)14(21)18-12/h4-6,10-11H,2-3,7-8,17H2,1H3,(H,18,21)(H,19,22)/t10-,11-/m0/s1
• InChIKey: CPSPCORGCKZTHK-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3R,4S)-3-amino-4-propylpyrrolidine-1-carbonyl]-1,2,3,4-tetrahydroquinoxaline-2,3-dione
• IUPAC传统名: 6-[(3R,4S)-3-amino-4-propylpyrrolidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
• 别名: 6-{[(3R*,4S*)-3-amino-4-propylpyrrolidin-1-yl]carbonyl}-1,4-dihydroquinoxaline-2,3-dione

理论计算性质

JChem

• Acid pKa: 10.124724
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.529955
• LogD (pH = 7.4): -1.5280155
• Log P: 0.08754502
• 摩尔折射率: 87.9418 cm^3
• 极化性: 32.238186 Å^3
• 极化表面积: 104.53 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: 3
• Log P: -0.46
• LOG S: -2.42
• 极化表面积: 112.05 Å^2
• 可自由旋转的化学键: 3