(2S,4S)-N-ethyl-1-[(5-methylfuran-2-yl)methyl]-4-(3,3,3-trifluoropropanamido)pyrrolidine-2-carboxamide

• ChemBase编号: 528243
• 分子式: C16H22F3N3O3
• 平均质量: 361.3593896
• 单一同位素质量: 361.16132624
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CC(F)(F)F)Cc1oc(cc1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(o1)C)NC(=O)CC(F)(F)F
• InChI: InChI=1S/C16H22F3N3O3/c1-3-20-15(24)13-6-11(21-14(23)7-16(17,18)19)8-22(13)9-12-5-4-10(2)25-12/h4-5,11,13H,3,6-9H2,1-2H3,(H,20,24)(H,21,23)/t11-,13-/m0/s1
• InChIKey: JGJOWAISXACQGM-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-1-[(5-methylfuran-2-yl)methyl]-4-(3,3,3-trifluoropropanamido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-1-[(5-methylfuran-2-yl)methyl]-4-(3,3,3-trifluoropropanamido)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-1-[(5-methyl-2-furyl)methyl]-4-[(3,3,3-trifluoropropanoyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.725681
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.35705325
• LogD (pH = 7.4): 0.6195421
• Log P: 0.67295915
• 摩尔折射率: 84.9583 cm^3
• 极化性: 31.86838 Å^3
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.79
• LOG S: -2.51
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 7