N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyacetyl)pyrrolidin-3-yl]-4-methyl-3-oxo-3,4-dihydroquinoxaline-2-carboxamide

• ChemBase编号: 784536
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: c1(c(=O)n(c2c(n1)cccc2)C)C(=O)N[C@@H]1[C@H](CN(C(=O)COC)C1)C1CC1
• Canonical SMILES: COCC(=O)N1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1nc2ccccc2n(c1=O)C
• InChI: InChI=1S/C20H24N4O4/c1-23-16-6-4-3-5-14(16)21-18(20(23)27)19(26)22-15-10-24(17(25)11-28-2)9-13(15)12-7-8-12/h3-6,12-13,15H,7-11H2,1-2H3,(H,22,26)/t13-,15+/m1/s1
• InChIKey: CITGTHGXDPKZQG-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyacetyl)pyrrolidin-3-yl]-4-methyl-3-oxo-3,4-dihydroquinoxaline-2-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(2-methoxyacetyl)pyrrolidin-3-yl]-4-methyl-3-oxoquinoxaline-2-carboxamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(methoxyacetyl)pyrrolidin-3-yl]-4-methyl-3-oxo-3,4-dihydroquinoxaline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.606839
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.23615344
• LogD (pH = 7.4): 0.23615114
• Log P: 0.23615354
• 摩尔折射率: 103.6584 cm^3
• 极化性: 38.995422 Å^3
• 极化表面积: 91.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.51
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5