(2S)-N2-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-1,2-dicarboxamide

• ChemBase编号: 774486
• 分子式: C14H18FN3O3
• 平均质量: 295.3094232
• 单一同位素质量: 295.13321967
• SMILES: N1(C(=O)N)[C@H](C(=O)NCc2cc(c(cc2)OC)F)CCC1
• Canonical SMILES: COc1ccc(cc1F)CNC(=O)[C@@H]1CCCN1C(=O)N
• InChI: InChI=1S/C14H18FN3O3/c1-21-12-5-4-9(7-10(12)15)8-17-13(19)11-3-2-6-18(11)14(16)20/h4-5,7,11H,2-3,6,8H2,1H3,(H2,16,20)(H,17,19)/t11-/m0/s1
• InChIKey: UJUKVGCHHXSEOQ-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N2-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-1,2-dicarboxamide
• IUPAC传统名: (2S)-N2-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-1,2-dicarboxamide
• 别名: (2S)-N~2~-(3-fluoro-4-methoxybenzyl)pyrrolidine-1,2-dicarboxamide

理论计算性质

JChem

• Acid pKa: 14.142596
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.30549255
• LogD (pH = 7.4): 0.30549255
• Log P: 0.30549258
• 摩尔折射率: 74.318 cm^3
• 极化性: 28.33133 Å^3
• 极化表面积: 84.66 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: 3
• 质子供体: 2
• Log P: -1.01
• LOG S: -1.8
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4