methyl (2S,4R)-4-(2-cyclopropylquinoline-4-amido)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylate

• ChemBase编号: 539442
• 分子式: C25H27N3O3S
• 平均质量: 449.56518
• 单一同位素质量: 449.17731274
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2cc(nc3c2cccc3)C2CC2)C1)Cc1sc(cc1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(s1)C)NC(=O)c1cc(nc2c1cccc2)C1CC1
• InChI: InChI=1S/C25H27N3O3S/c1-15-7-10-18(32-15)14-28-13-17(11-23(28)25(30)31-2)26-24(29)20-12-22(16-8-9-16)27-21-6-4-3-5-19(20)21/h3-7,10,12,16-17,23H,8-9,11,13-14H2,1-2H3,(H,26,29)/t17-,23+/m1/s1
• InChIKey: DCYOQMPSLGYZRE-HXOBKFHXSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(2-cyclopropylquinoline-4-amido)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(2-cyclopropylquinoline-4-amido)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-{[(2-cyclopropyl-4-quinolinyl)carbonyl]amino}-1-[(5-methyl-2-thienyl)methyl]-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): 3.4823294
• LogD (pH = 7.4): 4.179693
• Log P: 4.2022786
• 摩尔折射率: 123.6886 cm^3
• 极化性: 48.95238 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: 4.69
• LOG S: -6.3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6