methyl (2S)-1-{2-[4-(4-acetylphenyl)piperazin-1-yl]-6-(4-methylthiophen-2-yl)pyridine-3-carbonyl}pyrrolidine-2-carboxylate

• ChemBase编号: 352810
• 分子式: C29H32N4O4S
• 平均质量: 532.65378
• 单一同位素质量: 532.21442652
• SMILES: c1(c(nc(c2scc(c2)C)cc1)N1CCN(c2ccc(C(=O)C)cc2)CC1)C(=O)N1[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)c1ccc(nc1N1CCN(CC1)c1ccc(cc1)C(=O)C)c1scc(c1)C
• InChI: InChI=1S/C29H32N4O4S/c1-19-17-26(38-18-19)24-11-10-23(28(35)33-12-4-5-25(33)29(36)37-3)27(30-24)32-15-13-31(14-16-32)22-8-6-21(7-9-22)20(2)34/h6-11,17-18,25H,4-5,12-16H2,1-3H3/t25-/m0/s1
• InChIKey: CVRQCBMEFUJSLT-VWLOTQADSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-{2-[4-(4-acetylphenyl)piperazin-1-yl]-6-(4-methylthiophen-2-yl)pyridine-3-carbonyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-{2-[4-(4-acetylphenyl)piperazin-1-yl]-6-(4-methylthiophen-2-yl)pyridine-3-carbonyl}pyrrolidine-2-carboxylate
• 别名: methyl 1-{[2-[4-(4-acetylphenyl)-1-piperazinyl]-6-(4-methyl-2-thienyl)-3-pyridinyl]carbonyl}-L-prolinate

理论计算性质

JChem

• Acid pKa: 16.5634
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.613248
• LogD (pH = 7.4): 4.6171803
• Log P: 4.617231
• 摩尔折射率: 149.3017 cm^3
• 极化性: 56.972588 Å^3
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.04
• LOG S: -7.39
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 6