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

• ChemBase编号: 415849
• 分子式: C29H34N4O3
• 平均质量: 486.60526
• 单一同位素质量: 486.26309097
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2c3c(nc(c2)C)cccc3)C1)C1CCN(CC1)Cc1ccccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C1CCN(CC1)Cc1ccccc1)NC(=O)c1cc(C)nc2c1cccc2
• InChI: InChI=1S/C29H34N4O3/c1-20-16-25(24-10-6-7-11-26(24)30-20)28(34)31-22-17-27(29(35)36-2)33(19-22)23-12-14-32(15-13-23)18-21-8-4-3-5-9-21/h3-11,16,22-23,27H,12-15,17-19H2,1-2H3,(H,31,34)/t22-,27-/m0/s1
• InChIKey: DXCCVDHBZYTVPF-CUNXSJBXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.166495
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.49928313
• LogD (pH = 7.4): 1.1828893
• Log P: 2.8905463
• 摩尔折射率: 139.7943 cm^3
• 极化性: 55.609165 Å^3
• 极化表面积: 74.77 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: 6
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.74
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6