1-(4-fluorophenyl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]cyclopropane-1-carboxamide

• ChemBase编号: 412851
• 分子式: C16H21FN2O3S
• 平均质量: 340.4129432
• 单一同位素质量: 340.12569176
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)C1(CC1)c1ccc(cc1)F
• Canonical SMILES: O=C(C1(CC1)c1ccc(cc1)F)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C16H21FN2O3S/c17-14-5-3-13(4-6-14)16(7-8-16)15(20)18-9-12-23(21,22)19-10-1-2-11-19/h3-6H,1-2,7-12H2,(H,18,20)
• InChIKey: SIXMEMJRESMLLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-fluorophenyl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]cyclopropane-1-carboxamide
• 别名: 1-(4-fluorophenyl)-N-[2-(1-pyrrolidinylsulfonyl)ethyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.514957
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1042686
• LogD (pH = 7.4): 1.1042686
• Log P: 1.1042686
• 摩尔折射率: 85.1303 cm^3
• 极化性: 33.54299 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.83
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5