(2S,4S)-4-amino-N-methyl-1-(2-phenylquinoline-4-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 341681
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: N1(C(=O)c2cc(nc3c2cccc3)c2ccccc2)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1cc(nc2c1cccc2)c1ccccc1)N
• InChI: InChI=1S/C22H22N4O2/c1-24-21(27)20-11-15(23)13-26(20)22(28)17-12-19(14-7-3-2-4-8-14)25-18-10-6-5-9-16(17)18/h2-10,12,15,20H,11,13,23H2,1H3,(H,24,27)/t15-,20-/m0/s1
• InChIKey: JLCYFKUOXKNDQJ-YWZLYKJASA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-methyl-1-(2-phenylquinoline-4-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-methyl-1-(2-phenylquinoline-4-carbonyl)pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N-methyl-1-[(2-phenylquinolin-4-yl)carbonyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.515047
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2199614
• LogD (pH = 7.4): -0.01772061
• Log P: 1.7198597
• 摩尔折射率: 106.6805 cm^3
• 极化性: 43.82927 Å^3
• 极化表面积: 88.32 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: 0.17
• LOG S: -3.38
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 3