(2S,4R)-4-amino-1-(2,8-dimethylquinoline-3-carbonyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 755126
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: N1(C(=O)c2c(nc3c(c2)cccc3C)C)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)c1cc2cccc(c2nc1C)C)N
• InChI: InChI=1S/C18H22N4O2/c1-10-5-4-6-12-7-14(11(2)21-16(10)12)18(24)22-9-13(19)8-15(22)17(23)20-3/h4-7,13,15H,8-9,19H2,1-3H3,(H,20,23)/t13-,15+/m1/s1
• InChIKey: JVTPBJGTENHENM-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-(2,8-dimethylquinoline-3-carbonyl)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-(2,8-dimethylquinoline-3-carbonyl)-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-1-[(2,8-dimethylquinolin-3-yl)carbonyl]-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.311825
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6197152
• LogD (pH = 7.4): -1.4061509
• Log P: 0.33157557
• 摩尔折射率: 91.549 cm^3
• 极化性: 36.359463 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.27
• LOG S: -2.66
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 2