(2S,4R)-N-ethyl-1-(pyridine-4-carbonyl)-4-(3,3,3-trifluoropropanamido)pyrrolidine-2-carboxamide

• ChemBase编号: 436648
• 分子式: C16H19F3N4O3
• 平均质量: 372.3422696
• 单一同位素质量: 372.14092515
• SMILES: N1(C(=O)c2ccncc2)[C@H](C(=O)NCC)C[C@H](C1)NC(=O)CC(F)(F)F
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccncc1)NC(=O)CC(F)(F)F
• InChI: InChI=1S/C16H19F3N4O3/c1-2-21-14(25)12-7-11(22-13(24)8-16(17,18)19)9-23(12)15(26)10-3-5-20-6-4-10/h3-6,11-12H,2,7-9H2,1H3,(H,21,25)(H,22,24)/t11-,12+/m1/s1
• InChIKey: IVPIYKSVPSRJHG-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-ethyl-1-(pyridine-4-carbonyl)-4-(3,3,3-trifluoropropanamido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-ethyl-1-(pyridine-4-carbonyl)-4-(3,3,3-trifluoropropanamido)pyrrolidine-2-carboxamide
• 别名: (4R)-N-ethyl-1-isonicotinoyl-4-[(3,3,3-trifluoropropanoyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.663448
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4506264
• LogD (pH = 7.4): -0.44818366
• Log P: -0.4479256
• 摩尔折射率: 85.5899 cm^3
• 极化性: 31.891027 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.56
• LOG S: -1.89
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 6