methyl (2S,4R)-1-(quinolin-4-ylmethyl)-4-{2-[3-(trifluoromethyl)phenyl]acetamido}pyrrolidine-2-carboxylate

• ChemBase编号: 655097
• 分子式: C25H24F3N3O3
• 平均质量: 471.4715696
• 单一同位素质量: 471.1769763
• SMILES: N1([C@H](C(=O)OC)C[C@H](C1)NC(=O)Cc1cc(C(F)(F)F)ccc1)Cc1c2c(ncc1)cccc2
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccnc2c1cccc2)NC(=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H24F3N3O3/c1-34-24(33)22-13-19(30-23(32)12-16-5-4-6-18(11-16)25(26,27)28)15-31(22)14-17-9-10-29-21-8-3-2-7-20(17)21/h2-11,19,22H,12-15H2,1H3,(H,30,32)/t19-,22+/m1/s1
• InChIKey: XAXRFWYXFILQTH-KNQAVFIVSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-(quinolin-4-ylmethyl)-4-{2-[3-(trifluoromethyl)phenyl]acetamido}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-(quinolin-4-ylmethyl)-4-{2-[3-(trifluoromethyl)phenyl]acetamido}pyrrolidine-2-carboxylate
• 别名: methyl (4R)-1-(4-quinolinylmethyl)-4-({[3-(trifluoromethyl)phenyl]acetyl}amino)-L-prolinate

理论计算性质

JChem

• Acid pKa: 14.040996
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.751325
• LogD (pH = 7.4): 3.5592716
• Log P: 3.5903838
• 摩尔折射率: 119.7768 cm^3
• 极化性: 46.838078 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.73
• LOG S: -5.57
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6