N-ethyl-1-(3-{[(4-fluorophenyl)methyl]sulfanyl}propanoyl)pyrrolidine-3-carboxamide

• ChemBase编号: 635398
• 分子式: C17H23FN2O2S
• 平均质量: 338.4401232
• 单一同位素质量: 338.14642721
• SMILES: N1(C(=O)CCSCc2ccc(F)cc2)CC(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)C1CCN(C1)C(=O)CCSCc1ccc(cc1)F
• InChI: InChI=1S/C17H23FN2O2S/c1-2-19-17(22)14-7-9-20(11-14)16(21)8-10-23-12-13-3-5-15(18)6-4-13/h3-6,14H,2,7-12H2,1H3,(H,19,22)
• InChIKey: SZHKKXWAVPZHLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-(3-{[(4-fluorophenyl)methyl]sulfanyl}propanoyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-ethyl-1-(3-{[(4-fluorophenyl)methyl]sulfanyl}propanoyl)pyrrolidine-3-carboxamide
• 别名: N-ethyl-1-{3-[(4-fluorobenzyl)thio]propanoyl}pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.756733
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.796595
• LogD (pH = 7.4): 1.796595
• Log P: 1.796595
• 摩尔折射率: 91.3131 cm^3
• 极化性: 35.01517 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.65
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7