(2S,4S)-4-amino-1-(6-ethyl-2-methylquinoline-4-carbonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 516280
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(=O)c2c3c(nc(c2)C)ccc(c3)CC)[C@H](C(=O)NC(C)C)C[C@@H](C1)N
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1C[C@H](C[C@H]1C(=O)NC(C)C)N
• InChI: InChI=1S/C21H28N4O2/c1-5-14-6-7-18-16(9-14)17(8-13(4)24-18)21(27)25-11-15(22)10-19(25)20(26)23-12(2)3/h6-9,12,15,19H,5,10-11,22H2,1-4H3,(H,23,26)/t15-,19-/m0/s1
• InChIKey: LGJZZNLNCSFYHJ-KXBFYZLASA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-(6-ethyl-2-methylquinoline-4-carbonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-(6-ethyl-2-methylquinoline-4-carbonyl)-N-isopropylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-[(6-ethyl-2-methylquinolin-4-yl)carbonyl]-N-isopropylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.278239
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3948087
• LogD (pH = 7.4): -0.18811016
• Log P: 1.5495272
• 摩尔折射率: 105.3174 cm^3
• 极化性: 41.888515 Å^3
• 极化表面积: 88.32 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: 2
• Log P: 2.27
• LOG S: -3.83
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 4