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

• ChemBase编号: 491868
• 分子式: C26H28ClFN6O3
• 平均质量: 526.9903232
• 单一同位素质量: 526.18954469
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)Cc1ccc(Cl)cc1)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)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C26H28ClFN6O3/c1-37-26(36)23-17-34(30-29-23)22-14-24(33(16-22)15-18-2-4-19(27)5-3-18)25(35)32-12-10-31(11-13-32)21-8-6-20(28)7-9-21/h2-9,17,22,24H,10-16H2,1H3/t22-,24-/m0/s1
• InChIKey: YJOHGLRXRBEVSX-UPVQGACJSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3S,5S)-1-[(4-chlorophenyl)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-[(4-chlorophenyl)methyl]-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-((3S,5S)-1-(4-chlorobenzyl)-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): 2.6433172
• LogD (pH = 7.4): 3.6606042
• Log P: 3.7162123
• 摩尔折射率: 149.1853 cm^3
• 极化性: 52.325092 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: 4.61
• LOG S: -5.75
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 6