methyl (2S,4R)-1-[1-(2-phenylethyl)piperidin-4-yl]-4-(2-phenylquinoline-4-amido)pyrrolidine-2-carboxylate

• ChemBase编号: 731543
• 分子式: C35H38N4O3
• 平均质量: 562.70122
• 单一同位素质量: 562.2943911
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2cc(nc3c2cccc3)c2ccccc2)C1)C1CCN(CC1)CCc1ccccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C1CCN(CC1)CCc1ccccc1)NC(=O)c1cc(nc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C35H38N4O3/c1-42-35(41)33-22-27(24-39(33)28-17-20-38(21-18-28)19-16-25-10-4-2-5-11-25)36-34(40)30-23-32(26-12-6-3-7-13-26)37-31-15-9-8-14-29(30)31/h2-15,23,27-28,33H,16-22,24H2,1H3,(H,36,40)/t27-,33+/m1/s1
• InChIKey: OGMCCIAJFNNASV-SYBRLPANSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.340477
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5977885
• LogD (pH = 7.4): 3.1073554
• Log P: 5.080913
• 摩尔折射率: 164.722 cm^3
• 极化性: 66.62747 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 5.85
• LOG S: -6.73
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 8