(2S,4R)-4-[2-(2,4-difluorophenyl)acetamido]-1-(furan-3-ylmethyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 399385
• 分子式: C19H21F2N3O3
• 平均质量: 377.3851464
• 单一同位素质量: 377.15509799
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NC(=O)Cc1c(cc(cc1)F)F)Cc1cocc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1cocc1)NC(=O)Cc1ccc(cc1F)F
• InChI: InChI=1S/C19H21F2N3O3/c1-22-19(26)17-8-15(10-24(17)9-12-4-5-27-11-12)23-18(25)6-13-2-3-14(20)7-16(13)21/h2-5,7,11,15,17H,6,8-10H2,1H3,(H,22,26)(H,23,25)/t15-,17+/m1/s1
• InChIKey: SWWJNUCEJGYRDL-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-[2-(2,4-difluorophenyl)acetamido]-1-(furan-3-ylmethyl)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-[2-(2,4-difluorophenyl)acetamido]-1-(furan-3-ylmethyl)-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-4-{[(2,4-difluorophenyl)acetyl]amino}-1-(3-furylmethyl)-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.417939
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.43736055
• LogD (pH = 7.4): 1.2221538
• Log P: 1.2513695
• 摩尔折射率: 94.7778 cm^3
• 极化性: 36.022808 Å^3
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.23
• LOG S: -3.46
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 6