(2S,4S)-4-amino-1-(2-oxo-1,2-dihydroquinoline-3-carbonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 610523
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(C(=O)N2[C@H](C(=O)NC(C)C)C[C@@H](C2)N)c(=O)[nH]c2c(c1)cccc2
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)c1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C18H22N4O3/c1-10(2)20-17(24)15-8-12(19)9-22(15)18(25)13-7-11-5-3-4-6-14(11)21-16(13)23/h3-7,10,12,15H,8-9,19H2,1-2H3,(H,20,24)(H,21,23)/t12-,15-/m0/s1
• InChIKey: RDOIRXGKWHUKHH-WFASDCNBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-(2-oxo-1,2-dihydroquinoline-3-carbonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-isopropyl-1-(2-oxo-1H-quinoline-3-carbonyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-isopropyl-1-[(2-oxo-1,2-dihydroquinolin-3-yl)carbonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.769458
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.0835707
• LogD (pH = 7.4): -1.8815043
• Log P: -0.14393097
• 摩尔折射率: 95.2017 cm^3
• 极化性: 35.956287 Å^3
• 极化表面积: 104.53 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: 3
• Log P: -0.77
• LOG S: -2.35
• 极化表面积: 108.29 Å^2
• 可自由旋转的化学键: 3