(2S,4R)-N-cyclopropyl-4-[(4-fluorophenyl)sulfanyl]-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 396053
• 分子式: C24H27FN2O2S
• 平均质量: 426.5467832
• 单一同位素质量: 426.17772733
• SMILES: N1([C@H](C(=O)NC2CC2)C[C@H](C1)Sc1ccc(F)cc1)Cc1c(OCC=C)cccc1
• Canonical SMILES: C=CCOc1ccccc1CN1C[C@@H](C[C@H]1C(=O)NC1CC1)Sc1ccc(cc1)F
• InChI: InChI=1S/C24H27FN2O2S/c1-2-13-29-23-6-4-3-5-17(23)15-27-16-21(30-20-11-7-18(25)8-12-20)14-22(27)24(28)26-19-9-10-19/h2-8,11-12,19,21-22H,1,9-10,13-16H2,(H,26,28)/t21-,22+/m1/s1
• InChIKey: ADQAATQHWPJPOF-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-cyclopropyl-4-[(4-fluorophenyl)sulfanyl]-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-cyclopropyl-4-[(4-fluorophenyl)sulfanyl]-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}pyrrolidine-2-carboxamide
• 别名: (4R)-1-[2-(allyloxy)benzyl]-N-cyclopropyl-4-[(4-fluorophenyl)thio]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.573763
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5666547
• LogD (pH = 7.4): 4.072249
• Log P: 4.2957907
• 摩尔折射率: 119.7929 cm^3
• 极化性: 46.423206 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.72
• LOG S: -5.03
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 9