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

• ChemBase编号: 315609
• 分子式: C22H23N3O3S
• 平均质量: 409.50132
• 单一同位素质量: 409.14601261
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2nc3c(cc2)cccc3)C1)Cc1sc(cc1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1ccc(s1)C)NC(=O)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C22H23N3O3S/c1-14-7-9-17(29-14)13-25-12-16(11-20(25)22(27)28-2)23-21(26)19-10-8-15-5-3-4-6-18(15)24-19/h3-10,16,20H,11-13H2,1-2H3,(H,23,26)/t16-,20+/m1/s1
• InChIKey: BULDBAXBCKVRQF-UZLBHIALSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-[(5-methylthiophen-2-yl)methyl]-4-(quinoline-2-amido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-[(5-methylthiophen-2-yl)methyl]-4-(quinoline-2-amido)pyrrolidine-2-carboxylate
• 别名: methyl (4R)-1-[(5-methyl-2-thienyl)methyl]-4-[(2-quinolinylcarbonyl)amino]-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.092451
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1169913
• LogD (pH = 7.4): 3.6628017
• Log P: 3.6769626
• 摩尔折射率: 111.3259 cm^3
• 极化性: 44.238667 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.1
• LOG S: -5.3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5