(2S,4S)-4-amino-1-(7-fluoro-2-methylquinoline-4-carbonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 625088
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: N1(C(=O)c2c3c(nc(c2)C)cc(cc3)F)[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)c1cc(C)nc2c1ccc(c2)F
• InChI: InChI=1S/C19H23FN4O2/c1-10(2)22-18(25)17-8-13(21)9-24(17)19(26)15-6-11(3)23-16-7-12(20)4-5-14(15)16/h4-7,10,13,17H,8-9,21H2,1-3H3,(H,22,25)/t13-,17-/m0/s1
• InChIKey: RIAMGGIYAHEGNZ-GUYCJALGSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-(7-fluoro-2-methylquinoline-4-carbonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-(7-fluoro-2-methylquinoline-4-carbonyl)-N-isopropylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-[(7-fluoro-2-methylquinolin-4-yl)carbonyl]-N-isopropylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.595772
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.206483
• LogD (pH = 7.4): -1.0033523
• Log P: 0.7342391
• 摩尔折射率: 95.8916 cm^3
• 极化性: 37.939667 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: -0.13
• LOG S: -3.01
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 3