N-[(3S,4R)-1-(2,3-dimethylquinoxaline-6-carbonyl)-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 562011
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)c2cc3nc(c(nc3cc2)C)C)C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C20H26N4O2/c1-5-6-16-10-24(11-19(16)23-14(4)25)20(26)15-7-8-17-18(9-15)22-13(3)12(2)21-17/h7-9,16,19H,5-6,10-11H2,1-4H3,(H,23,25)/t16-,19-/m1/s1
• InChIKey: RFWKJQJXXTXRJN-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(2,3-dimethylquinoxaline-6-carbonyl)-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(2,3-dimethylquinoxaline-6-carbonyl)-4-propylpyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-1-[(2,3-dimethyl-6-quinoxalinyl)carbonyl]-4-propyl-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.239852
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1982608
• LogD (pH = 7.4): 1.1983358
• Log P: 1.1983367
• 摩尔折射率: 99.0838 cm^3
• 极化性: 39.467064 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.53
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4