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

• ChemBase编号: 484314
• 分子式: C27H31FN6O3
• 平均质量: 506.5718432
• 单一同位素质量: 506.2441671
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)Cc1c(C)cccc1)C(=O)N1CCN(c2ccc(cc2)F)CC1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@@H]1C[C@H](N(C1)Cc1ccccc1C)C(=O)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C27H31FN6O3/c1-19-5-3-4-6-20(19)16-33-17-23(34-18-24(29-30-34)27(36)37-2)15-25(33)26(35)32-13-11-31(12-14-32)22-9-7-21(28)8-10-22/h3-10,18,23,25H,11-17H2,1-2H3/t23-,25+/m1/s1
• InChIKey: LBXRCGAYUMFMOS-NOZRDPDXSA-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-[(2-methylphenyl)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-[(2-methylphenyl)methyl]pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-[(3R,5S)-5-{[4-(4-fluorophenyl)-1-piperazinyl]carbonyl}-1-(2-methylbenzyl)-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): 1.5744174
• LogD (pH = 7.4): 3.2359874
• Log P: 3.6255891
• 摩尔折射率: 149.4217 cm^3
• 极化性: 52.175396 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: 4.34
• LOG S: -4.54
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 6