(2S)-N2-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}pyrrolidine-1,2-dicarboxamide

• ChemBase编号: 692330
• 分子式: C14H15F4N3O2
• 平均质量: 333.2814128
• 单一同位素质量: 333.11003962
• SMILES: N1(C(=O)N)[C@H](C(=O)NCc2cc(C(F)(F)F)ccc2F)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)N)NCc1cc(ccc1F)C(F)(F)F
• InChI: InChI=1S/C14H15F4N3O2/c15-10-4-3-9(14(16,17)18)6-8(10)7-20-12(22)11-2-1-5-21(11)13(19)23/h3-4,6,11H,1-2,5,7H2,(H2,19,23)(H,20,22)/t11-/m0/s1
• InChIKey: AWUCXIKOILGLJY-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N2-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}pyrrolidine-1,2-dicarboxamide
• IUPAC传统名: (2S)-N2-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}pyrrolidine-1,2-dicarboxamide
• 别名: (2S)-N~2~-[2-fluoro-5-(trifluoromethyl)benzyl]pyrrolidine-1,2-dicarboxamide

理论计算性质

JChem

• Acid pKa: 12.786974
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.3410122
• LogD (pH = 7.4): 1.341011
• Log P: 1.3410124
• 摩尔折射率: 73.8285 cm^3
• 极化性: 27.13577 Å^3
• 极化表面积: 75.43 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: -0.19
• LOG S: -2.78
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4