N-[(3S,4R)-4-(4-methylphenyl)-1-(quinoxaline-6-carbonyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 777467
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: N1(C(=O)c2cc3nccnc3cc2)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)c1ccc2c(c1)nccn2
• InChI: InChI=1S/C22H22N4O2/c1-14-3-5-16(6-4-14)18-12-26(13-21(18)25-15(2)27)22(28)17-7-8-19-20(11-17)24-10-9-23-19/h3-11,18,21H,12-13H2,1-2H3,(H,25,27)/t18-,21+/m0/s1
• InChIKey: HULXVVCQZRDHTL-GHTZIAJQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methylphenyl)-1-(quinoxaline-6-carbonyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methylphenyl)-1-(quinoxaline-6-carbonyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-4-(4-methylphenyl)-1-(6-quinoxalinylcarbonyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.315712
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6936668
• LogD (pH = 7.4): 1.6936841
• Log P: 1.6936843
• 摩尔折射率: 105.835 cm^3
• 极化性: 41.778145 Å^3
• 极化表面积: 75.19 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: 1
• Log P: 1.11
• LOG S: -2.88
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 3