N-{[(2S,4S)-1-[5-(ethylsulfanyl)thiophene-2-carbonyl]-4-fluoropyrrolidin-2-yl]methyl}cyclobutanecarboxamide

• ChemBase编号: 593332
• 分子式: C17H23FN2O2S2
• 平均质量: 370.5051232
• 单一同位素质量: 370.11849821
• SMILES: N1(C(=O)c2sc(cc2)SCC)[C@@H](C[C@@H](C1)F)CNC(=O)C1CCC1
• Canonical SMILES: CCSc1ccc(s1)C(=O)N1C[C@H](C[C@H]1CNC(=O)C1CCC1)F
• InChI: InChI=1S/C17H23FN2O2S2/c1-2-23-15-7-6-14(24-15)17(22)20-10-12(18)8-13(20)9-19-16(21)11-4-3-5-11/h6-7,11-13H,2-5,8-10H2,1H3,(H,19,21)/t12-,13-/m0/s1
• InChIKey: NUEJWBUWIMFJDK-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-1-[5-(ethylsulfanyl)thiophene-2-carbonyl]-4-fluoropyrrolidin-2-yl]methyl}cyclobutanecarboxamide
• IUPAC传统名: N-{[(2S,4S)-1-[5-(ethylsulfanyl)thiophene-2-carbonyl]-4-fluoropyrrolidin-2-yl]methyl}cyclobutanecarboxamide
• 别名: N-[((2S,4S)-1-{[5-(ethylthio)-2-thienyl]carbonyl}-4-fluoropyrrolidin-2-yl)methyl]cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.642499
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.686549
• LogD (pH = 7.4): 2.6865492
• Log P: 2.6865492
• 摩尔折射率: 94.7671 cm^3
• 极化性: 36.51972 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.59
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6