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

• ChemBase编号: 392004
• 分子式: C28H33FN6O3
• 平均质量: 520.5984232
• 单一同位素质量: 520.25981717
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)Cc1c(ccc(c1)C)C)C(=O)N1CCN(c2ccc(cc2)F)CC1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@@H]1C[C@H](N(C1)Cc1cc(C)ccc1C)C(=O)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C28H33FN6O3/c1-19-4-5-20(2)21(14-19)16-34-17-24(35-18-25(30-31-35)28(37)38-3)15-26(34)27(36)33-12-10-32(11-13-33)23-8-6-22(29)7-9-23/h4-9,14,18,24,26H,10-13,15-17H2,1-3H3/t24-,26+/m1/s1
• InChIKey: VROWEQXSEDCFQS-RSXGOPAZSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3R,5S)-1-[(2,5-dimethylphenyl)methyl]-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: methyl 1-[(3R,5S)-1-[(2,5-dimethylphenyl)methyl]-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-((3R,5S)-1-(2,5-dimethylbenzyl)-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): 1.9879993
• LogD (pH = 7.4): 3.6843908
• Log P: 4.1390104
• 摩尔折射率: 154.4629 cm^3
• 极化性: 53.93484 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: 4.84
• LOG S: -5.9
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 6