(2S,4R)-4-amino-1-(1,6-dimethyl-4-oxo-1,4-dihydroquinoline-3-carbonyl)-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 643888
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(C(=O)N2[C@H](C(=O)NCC)C[C@H](C2)N)c(=O)c2c(n(c1)C)ccc(c2)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1cn(C)c2c(c1=O)cc(cc2)C)N
• InChI: InChI=1S/C19H24N4O3/c1-4-21-18(25)16-8-12(20)9-23(16)19(26)14-10-22(3)15-6-5-11(2)7-13(15)17(14)24/h5-7,10,12,16H,4,8-9,20H2,1-3H3,(H,21,25)/t12-,16+/m1/s1
• InChIKey: UPVLSKIUOYRTBV-WBMJQRKESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-(1,6-dimethyl-4-oxo-1,4-dihydroquinoline-3-carbonyl)-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-(1,6-dimethyl-4-oxoquinoline-3-carbonyl)-N-ethylpyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-1-[(1,6-dimethyl-4-oxo-1,4-dihydroquinolin-3-yl)carbonyl]-N-ethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.138282
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7514343
• LogD (pH = 7.4): -1.4083855
• Log P: 0.1416354
• 摩尔折射率: 99.7984 cm^3
• 极化性: 37.63797 Å^3
• 极化表面积: 95.74 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: 2
• Log P: -0.85
• LOG S: -2.38
• 极化表面积: 97.43 Å^2
• 可自由旋转的化学键: 3