(2S,4S)-N-ethyl-1-(1H-pyrrole-3-carbonyl)-4-(3,3,3-trifluoropropanamido)pyrrolidine-2-carboxamide

• ChemBase编号: 781503
• 分子式: C15H19F3N4O3
• 平均质量: 360.3315696
• 单一同位素质量: 360.14092515
• SMILES: N1(C(=O)c2c[nH]cc2)[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)c1cc[nH]c1)NC(=O)CC(F)(F)F
• InChI: InChI=1S/C15H19F3N4O3/c1-2-20-13(24)11-5-10(21-12(23)6-15(16,17)18)8-22(11)14(25)9-3-4-19-7-9/h3-4,7,10-11,19H,2,5-6,8H2,1H3,(H,20,24)(H,21,23)/t10-,11-/m0/s1
• InChIKey: IHJJSCHGNYAXFG-QWRGUYRKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.763846
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.15037134
• LogD (pH = 7.4): -0.15054974
• Log P: -0.15036905
• 摩尔折射率: 82.5056 cm^3
• 极化性: 30.53286 Å^3
• 极化表面积: 94.3 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: 3
• 质子供体: 3
• Log P: -1.76
• LOG S: -1.63
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 6