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

• ChemBase编号: 768622
• 分子式: C16H22F3N3O2S
• 平均质量: 377.4249896
• 单一同位素质量: 377.13848262
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CC(F)(F)F)Cc1c(ccs1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1sccc1C)NC(=O)CC(F)(F)F
• InChI: InChI=1S/C16H22F3N3O2S/c1-3-20-15(24)12-6-11(21-14(23)7-16(17,18)19)8-22(12)9-13-10(2)4-5-25-13/h4-5,11-12H,3,6-9H2,1-2H3,(H,20,24)(H,21,23)/t11-,12-/m0/s1
• InChIKey: SVHBCECQTMPUSI-RYUDHWBXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.832263
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.09446518
• LogD (pH = 7.4): 1.6032578
• Log P: 1.8394539
• 摩尔折射率: 89.3488 cm^3
• 极化性: 33.620487 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 1.31
• LOG S: -3.07
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7