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

• ChemBase编号: 466368
• 分子式: C32H33FN6O4
• 平均质量: 584.6406232
• 单一同位素质量: 584.25473179
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)Cc1cc(Oc2ccccc2)ccc1)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)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C32H33FN6O4/c1-42-32(41)29-22-39(35-34-29)26-19-30(31(40)37-16-14-36(15-17-37)25-12-10-24(33)11-13-25)38(21-26)20-23-6-5-9-28(18-23)43-27-7-3-2-4-8-27/h2-13,18,22,26,30H,14-17,19-21H2,1H3/t26-,30+/m1/s1
• InChIKey: UIIPUQQIGNUIRP-VIZCGCQYSA-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-[(3-phenoxyphenyl)methyl]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-[(3-phenoxyphenyl)methyl]pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-[(3R,5S)-5-{[4-(4-fluorophenyl)-1-piperazinyl]carbonyl}-1-(3-phenoxybenzyl)-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): 3.1776633
• LogD (pH = 7.4): 4.4878464
• Log P: 4.612455
• 摩尔折射率: 170.6213 cm^3
• 极化性: 60.724392 Å^3
• 极化表面积: 93.03 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: 8
• 质子供体: 0
• Log P: 4.68
• LOG S: -5.64
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 8