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

• ChemBase编号: 572041
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: N1(C(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2)C[C@@H]([C@H](C1)N)c1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)N1C[C@@H]([C@H](C1)N)c1ccccc1
• InChI: InChI=1S/C19H18N4O3/c20-14-10-23(9-13(14)11-4-2-1-3-5-11)19(26)12-6-7-15-16(8-12)22-18(25)17(24)21-15/h1-8,13-14H,9-10,20H2,(H,21,24)(H,22,25)/t13-,14+/m1/s1
• InChIKey: IGPDWTNHFKCETC-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.067183
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.2072067
• LogD (pH = 7.4): -0.8852715
• Log P: 0.3894206
• 摩尔折射率: 98.8348 cm^3
• 极化性: 36.281532 Å^3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.21
• LOG S: -2.88
• 极化表面积: 112.05 Å^2
• 可自由旋转的化学键: 2