(3S,4R)-3-acetamido-N-[(2-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrolidine-1-carboxamide

• ChemBase编号: 614281
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: N1(C(=O)NCc2c(F)cccc2)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)NCc1ccccc1F
• InChI: InChI=1S/C21H24FN3O2/c1-14-7-9-16(10-8-14)18-12-25(13-20(18)24-15(2)26)21(27)23-11-17-5-3-4-6-19(17)22/h3-10,18,20H,11-13H2,1-2H3,(H,23,27)(H,24,26)/t18-,20+/m0/s1
• InChIKey: RRNMGARZOAWFOC-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-acetamido-N-[(2-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4R)-3-acetamido-N-[(2-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrolidine-1-carboxamide
• 别名: (3S*,4R*)-3-(acetylamino)-N-(2-fluorobenzyl)-4-(4-methylphenyl)-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.434561
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.270983
• LogD (pH = 7.4): 2.270983
• Log P: 2.270983
• 摩尔折射率: 102.1745 cm^3
• 极化性: 38.903355 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.84
• LOG S: -4.32
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4