(2S,4S)-4-amino-1-(2-cyclopropylquinoline-4-carbonyl)-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 514736
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N1(C(=O)c2cc(nc3c2cccc3)C2CC2)[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1cc(nc2c1cccc2)C1CC1)N
• InChI: InChI=1S/C20H24N4O2/c1-2-22-19(25)18-9-13(21)11-24(18)20(26)15-10-17(12-7-8-12)23-16-6-4-3-5-14(15)16/h3-6,10,12-13,18H,2,7-9,11,21H2,1H3,(H,22,25)/t13-,18-/m0/s1
• InChIKey: VQPWRXAUKDEBKY-UGSOOPFHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-(2-cyclopropylquinoline-4-carbonyl)-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-(2-cyclopropylquinoline-4-carbonyl)-N-ethylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-[(2-cyclopropylquinolin-4-yl)carbonyl]-N-ethylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.375548
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9863074
• LogD (pH = 7.4): -0.78283757
• Log P: 0.95475835
• 摩尔折射率: 98.6556 cm^3
• 极化性: 39.39258 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: 1.38
• LOG S: -2.95
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 4