(2S,4R)-N-cyclopropyl-1-[(4-ethylphenyl)methyl]-4-[(4-fluorophenyl)sulfanyl]pyrrolidine-2-carboxamide

• ChemBase编号: 366173
• 分子式: C23H27FN2OS
• 平均质量: 398.5366832
• 单一同位素质量: 398.18281271
• SMILES: N1([C@H](C(=O)NC2CC2)C[C@H](C1)Sc1ccc(F)cc1)Cc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)CN1C[C@@H](C[C@H]1C(=O)NC1CC1)Sc1ccc(cc1)F
• InChI: InChI=1S/C23H27FN2OS/c1-2-16-3-5-17(6-4-16)14-26-15-21(28-20-11-7-18(24)8-12-20)13-22(26)23(27)25-19-9-10-19/h3-8,11-12,19,21-22H,2,9-10,13-15H2,1H3,(H,25,27)/t21-,22+/m1/s1
• InChIKey: KCNZKRGUSMBVIR-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-cyclopropyl-1-[(4-ethylphenyl)methyl]-4-[(4-fluorophenyl)sulfanyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-cyclopropyl-1-[(4-ethylphenyl)methyl]-4-[(4-fluorophenyl)sulfanyl]pyrrolidine-2-carboxamide
• 别名: (4R)-N-cyclopropyl-1-(4-ethylbenzyl)-4-[(4-fluorophenyl)thio]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.693918
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5060253
• LogD (pH = 7.4): 4.209215
• Log P: 4.6802025
• 摩尔折射率: 113.8092 cm^3
• 极化性: 44.06925 Å^3
• 极化表面积: 32.34 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: 5.06
• LOG S: -5.36
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6