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

• ChemBase编号: 855603
• 分子式: C26H28F2N6O3
• 平均质量: 510.5357264
• 单一同位素质量: 510.21909523
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)Cc1cc(F)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)F
• InChI: InChI=1S/C26H28F2N6O3/c1-37-26(36)23-17-34(30-29-23)22-14-24(33(16-22)15-18-3-2-4-20(28)13-18)25(35)32-11-9-31(10-12-32)21-7-5-19(27)6-8-21/h2-8,13,17,22,24H,9-12,14-16H2,1H3/t22-,24-/m0/s1
• InChIKey: REDJGEOOTBEMPE-UPVQGACJSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3S,5S)-1-[(3-fluorophenyl)methyl]-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: methyl 1-[(3S,5S)-1-[(3-fluorophenyl)methyl]-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-((3S,5S)-1-(3-fluorobenzyl)-5-{[4-(4-fluorophenyl)-1-piperazinyl]carbonyl}-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): 2.0498953
• LogD (pH = 7.4): 3.1793623
• Log P: 3.2548697
• 摩尔折射率: 144.5969 cm^3
• 极化性: 50.14231 Å^3
• 极化表面积: 83.8 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: 7
• 质子供体: 0
• Log P: 4.04
• LOG S: -4.55
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 6