methyl (2S,4R)-4-(2-cyclopropylquinoline-4-amido)-1-[(2,6-difluorophenyl)methyl]pyrrolidine-2-carboxylate

• ChemBase编号: 790971
• 分子式: C26H25F2N3O3
• 平均质量: 465.4918064
• 单一同位素质量: 465.18639812
• SMILES: N1(Cc2c(F)cccc2F)[C@H](C(=O)OC)C[C@@H](NC(=O)c2cc(nc3c2cccc3)C2CC2)C1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1c(F)cccc1F)NC(=O)c1cc(nc2c1cccc2)C1CC1
• InChI: InChI=1S/C26H25F2N3O3/c1-34-26(33)24-11-16(13-31(24)14-19-20(27)6-4-7-21(19)28)29-25(32)18-12-23(15-9-10-15)30-22-8-3-2-5-17(18)22/h2-8,12,15-16,24H,9-11,13-14H2,1H3,(H,29,32)/t16-,24+/m1/s1
• InChIKey: LNHUGOGHEJLNRH-GYCJOSAFSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(2-cyclopropylquinoline-4-amido)-1-[(2,6-difluorophenyl)methyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(2-cyclopropylquinoline-4-amido)-1-[(2,6-difluorophenyl)methyl]pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-{[(2-cyclopropyl-4-quinolinyl)carbonyl]amino}-1-(2,6-difluorobenzyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.1260395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8970473
• LogD (pH = 7.4): 3.9285252
• Log P: 3.9289403
• 摩尔折射率: 122.1752 cm^3
• 极化性: 47.87041 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.83
• LOG S: -6.01
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6