methyl (2S,4S)-1-(2,3-dihydro-1H-inden-2-yl)-4-(quinoline-2-amido)pyrrolidine-2-carboxylate

• ChemBase编号: 631786
• 分子式: C25H25N3O3
• 平均质量: 415.4843
• 单一同位素质量: 415.18959168
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2nc3c(cc2)cccc3)C1)C1Cc2c(C1)cccc2
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C1Cc2c(C1)cccc2)NC(=O)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C25H25N3O3/c1-31-25(30)23-14-19(15-28(23)20-12-17-7-2-3-8-18(17)13-20)26-24(29)22-11-10-16-6-4-5-9-21(16)27-22/h2-11,19-20,23H,12-15H2,1H3,(H,26,29)/t19-,23-/m0/s1
• InChIKey: NDEQLDMUVRQSJO-CVDCTZTESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-1-(2,3-dihydro-1H-inden-2-yl)-4-(quinoline-2-amido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-1-(2,3-dihydro-1H-inden-2-yl)-4-(quinoline-2-amido)pyrrolidine-2-carboxylate
• 别名: methyl (4S)-1-(2,3-dihydro-1H-inden-2-yl)-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): 2.5925715
• LogD (pH = 7.4): 3.4687593
• Log P: 3.5065372
• 摩尔折射率: 117.1145 cm^3
• 极化性: 46.63355 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5
• 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: -5.39
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4