(2S,4S)-4-amino-1-(6-methylquinoline-4-carbonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 780785
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(C(=O)c2c3c(ncc2)ccc(c3)C)[C@H](C(=O)NC(C)C)C[C@@H](C1)N
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)c1ccnc2c1cc(C)cc2
• InChI: InChI=1S/C19H24N4O2/c1-11(2)22-18(24)17-9-13(20)10-23(17)19(25)14-6-7-21-16-5-4-12(3)8-15(14)16/h4-8,11,13,17H,9-10,20H2,1-3H3,(H,22,24)/t13-,17-/m0/s1
• InChIKey: MHDKTWLHQFCIBG-GUYCJALGSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-(6-methylquinoline-4-carbonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-isopropyl-1-(6-methylquinoline-4-carbonyl)pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N-isopropyl-1-[(6-methylquinolin-4-yl)carbonyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.319125
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9671414
• LogD (pH = 7.4): -0.7640033
• Log P: 0.97358835
• 摩尔折射率: 96.1249 cm^3
• 极化性: 38.281666 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: -0.31
• LOG S: -2.73
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 3