(3S,4R)-N-(2,4-difluorophenyl)-3-acetamido-4-(5-methylfuran-2-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 777381
• 分子式: C18H19F2N3O3
• 平均质量: 363.3585664
• 单一同位素质量: 363.13944792
• SMILES: N1(C(=O)Nc2c(cc(cc2)F)F)C[C@@H](c2oc(cc2)C)[C@@H](C1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)C(=O)Nc1ccc(cc1F)F
• InChI: InChI=1S/C18H19F2N3O3/c1-10-3-6-17(26-10)13-8-23(9-16(13)21-11(2)24)18(25)22-15-5-4-12(19)7-14(15)20/h3-7,13,16H,8-9H2,1-2H3,(H,21,24)(H,22,25)/t13-,16-/m1/s1
• InChIKey: WNUIJNAKKWZPAT-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N-(2,4-difluorophenyl)-3-acetamido-4-(5-methylfuran-2-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4R)-N-(2,4-difluorophenyl)-3-acetamido-4-(5-methylfuran-2-yl)pyrrolidine-1-carboxamide
• 别名: (3S*,4R*)-3-(acetylamino)-N-(2,4-difluorophenyl)-4-(5-methyl-2-furyl)-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.520022
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.558338
• LogD (pH = 7.4): 1.5583072
• Log P: 1.5583385
• 摩尔折射率: 91.6293 cm^3
• 极化性: 33.758255 Å^3
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.36
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 3