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

• ChemBase编号: 680730
• 分子式: C26H25F2N3O3
• 平均质量: 465.4918064
• 单一同位素质量: 465.18639812
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2cc(nc3c2cccc3)C2CC2)C1)Cc1c(cc(cc1)F)F
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1F)F)NC(=O)c1cc(nc2c1cccc2)C1CC1
• InChI: InChI=1S/C26H25F2N3O3/c1-34-26(33)24-11-18(14-31(24)13-16-8-9-17(27)10-21(16)28)29-25(32)20-12-23(15-6-7-15)30-22-5-3-2-4-19(20)22/h2-5,8-10,12,15,18,24H,6-7,11,13-14H2,1H3,(H,29,32)/t18-,24+/m1/s1
• InChIKey: GNFWOZPTUALJRL-KOSHJBKYSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(2-cyclopropylquinoline-4-amido)-1-[(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(2-cyclopropylquinoline-4-amido)-1-[(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-{[(2-cyclopropyl-4-quinolinyl)carbonyl]amino}-1-(2,4-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): 3.882828
• LogD (pH = 7.4): 3.92833
• Log P: 3.9289403
• 摩尔折射率: 122.1752 cm^3
• 极化性: 47.87056 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: -6.22
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6