methyl (2S,4R)-1-(1-benzylpiperidin-4-yl)-4-(2-cyclopropylquinoline-4-amido)pyrrolidine-2-carboxylate

• ChemBase编号: 840950
• 分子式: C31H36N4O3
• 平均质量: 512.64254
• 单一同位素质量: 512.27874103
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2cc(nc3c2cccc3)C2CC2)C1)C1CCN(CC1)Cc1ccccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C1CCN(CC1)Cc1ccccc1)NC(=O)c1cc(nc2c1cccc2)C1CC1
• InChI: InChI=1S/C31H36N4O3/c1-38-31(37)29-17-23(20-35(29)24-13-15-34(16-14-24)19-21-7-3-2-4-8-21)32-30(36)26-18-28(22-11-12-22)33-27-10-6-5-9-25(26)27/h2-10,18,22-24,29H,11-17,19-20H2,1H3,(H,32,36)/t23-,29+/m1/s1
• InChIKey: ZLTPITOIWHQQJD-BTYSJIOQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.12604
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.28434923
• LogD (pH = 7.4): 1.962776
• Log P: 3.6703424
• 摩尔折射率: 147.1935 cm^3
• 极化性: 58.562897 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.56
• LOG S: -5.6
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7