2-(4-fluorophenyl)-N-[(3R,5S)-5-(thiomorpholine-4-carbonyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 625824
• 分子式: C17H22FN3O2S
• 平均质量: 351.4388832
• 单一同位素质量: 351.14167618
• SMILES: C(=O)([C@H]1NC[C@@H](C1)NC(=O)Cc1ccc(F)cc1)N1CCSCC1
• Canonical SMILES: O=C(Cc1ccc(cc1)F)N[C@H]1CN[C@@H](C1)C(=O)N1CCSCC1
• InChI: InChI=1S/C17H22FN3O2S/c18-13-3-1-12(2-4-13)9-16(22)20-14-10-15(19-11-14)17(23)21-5-7-24-8-6-21/h1-4,14-15,19H,5-11H2,(H,20,22)/t14-,15+/m1/s1
• InChIKey: PZZVFMMENRQWHF-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-[(3R,5S)-5-(thiomorpholine-4-carbonyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-[(3R,5S)-5-(thiomorpholine-4-carbonyl)pyrrolidin-3-yl]acetamide
• 别名: 2-(4-fluorophenyl)-N-[(3R,5S)-5-(thiomorpholin-4-ylcarbonyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.822245
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.5932617
• LogD (pH = 7.4): -1.1232301
• Log P: 0.4457358
• 摩尔折射率: 92.3975 cm^3
• 极化性: 35.826 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.78
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4