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

• ChemBase编号: 367066
• 分子式: C18H25FN2O3S
• 平均质量: 368.4661032
• 单一同位素质量: 368.15699189
• SMILES: C1(C(C1)(C)C)(C(=O)NCCS(=O)(=O)N1CCCC1)c1ccc(cc1)F
• Canonical SMILES: O=C(C1(CC1(C)C)c1ccc(cc1)F)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C18H25FN2O3S/c1-17(2)13-18(17,14-5-7-15(19)8-6-14)16(22)20-9-12-25(23,24)21-10-3-4-11-21/h5-8H,3-4,9-13H2,1-2H3,(H,20,22)
• InChIKey: WSTDBMMHTLLZLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6446495
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6913347
• LogD (pH = 7.4): 1.6913347
• Log P: 1.6913347
• 摩尔折射率: 94.154 cm^3
• 极化性: 37.20199 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: 2.38
• LOG S: -3.92
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5