(2S,4S)-4-amino-1-(6-chloro-2-methylquinoline-4-carbonyl)-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase编号: 846723
• 分子式: C20H25ClN4O2
• 平均质量: 388.8911
• 单一同位素质量: 388.16660374
• SMILES: N1(C(=O)c2c3c(nc(c2)C)ccc(c3)Cl)[C@H](C(=O)N(CC)CC)C[C@@H](C1)N
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)c1cc(C)nc2c1cc(Cl)cc2)N)CC
• InChI: InChI=1S/C20H25ClN4O2/c1-4-24(5-2)20(27)18-10-14(22)11-25(18)19(26)16-8-12(3)23-17-7-6-13(21)9-15(16)17/h6-9,14,18H,4-5,10-11,22H2,1-3H3/t14-,18-/m0/s1
• InChIKey: KMMIILAWHMDKQW-KSSFIOAISA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-(6-chloro-2-methylquinoline-4-carbonyl)-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-(6-chloro-2-methylquinoline-4-carbonyl)-N,N-diethylpyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-1-[(6-chloro-2-methylquinolin-4-yl)carbonyl]-N,N-diethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 18.39396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5806026
• LogD (pH = 7.4): -0.3780889
• Log P: 1.3594909
• 摩尔折射率: 105.7065 cm^3
• 极化性: 41.984562 Å^3
• 极化表面积: 79.53 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: 0.82
• LOG S: -2.73
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 4