methyl 1-[(3R,5S)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase编号: 523926
• 分子式: C29H33FN6O3
• 平均质量: 532.6091232
• 单一同位素质量: 532.25981717
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)C/C(=C/c1ccccc1)/C)C(=O)N1CCN(c2ccc(cc2)F)CC1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@H]1CN([C@@H](C1)C(=O)N1CCN(CC1)c1ccc(cc1)F)C/C(=C/c1ccccc1)/C
• InChI: InChI=1S/C29H33FN6O3/c1-21(16-22-6-4-3-5-7-22)18-35-19-25(36-20-26(31-32-36)29(38)39-2)17-27(35)28(37)34-14-12-33(13-15-34)24-10-8-23(30)9-11-24/h3-11,16,20,25,27H,12-15,17-19H2,1-2H3/b21-16+/t25-,27+/m1/s1
• InChIKey: AZHKUVIIYDJUQF-NXMHNOGUSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3R,5S)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: methyl 1-[(3R,5S)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-{(3R,5S)-5-{[4-(4-fluorophenyl)-1-piperazinyl]carbonyl}-1-[(2E)-2-methyl-3-phenyl-2-propen-1-yl]-3-pyrrolidinyl}-1H-1,2,3-triazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0736675
• LogD (pH = 7.4): 3.6663306
• Log P: 3.9654446
• 摩尔折射率: 158.9811 cm^3
• 极化性: 55.75041 Å^3
• 极化表面积: 83.8 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: 7
• 质子供体: 0
• Log P: 4.83
• LOG S: -5.91
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 7