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

• ChemBase编号: 856766
• 分子式: C29H31FN4O4
• 平均质量: 518.5792432
• 单一同位素质量: 518.23293371
• SMILES: c1(c(nc(c2c(OC)cccc2)cc1)N1CCN(c2c(F)cccc2)CC1)C(=O)N1[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)c1ccc(nc1N1CCN(CC1)c1ccccc1F)c1ccccc1OC
• InChI: InChI=1S/C29H31FN4O4/c1-37-26-12-6-3-8-20(26)23-14-13-21(28(35)34-15-7-11-25(34)29(36)38-2)27(31-23)33-18-16-32(17-19-33)24-10-5-4-9-22(24)30/h3-6,8-10,12-14,25H,7,11,15-19H2,1-2H3/t25-/m0/s1
• InChIKey: SCRMIRSIJLHQBY-VWLOTQADSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.745164
• LogD (pH = 7.4): 4.7539315
• Log P: 4.7540445
• 摩尔折射率: 143.6474 cm^3
• 极化性: 54.992577 Å^3
• 极化表面积: 75.21 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: 4.22
• LOG S: -6.42
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 5