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

• ChemBase编号: 322799
• 分子式: C26H29FN6O3
• 平均质量: 492.5452632
• 单一同位素质量: 492.22851704
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)Cc1c(F)cccc1)C(=O)N1CCN(CC1)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@H]1CN([C@@H](C1)C(=O)N1CCN(CC1)c1ccccc1)Cc1ccccc1F
• InChI: InChI=1S/C26H29FN6O3/c1-36-26(35)23-18-33(29-28-23)21-15-24(32(17-21)16-19-7-5-6-10-22(19)27)25(34)31-13-11-30(12-14-31)20-8-3-2-4-9-20/h2-10,18,21,24H,11-17H2,1H3/t21-,24+/m1/s1
• InChIKey: BSSKLCZVCXRTGR-QPPBQGQZSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3R,5S)-1-[(2-fluorophenyl)methyl]-5-(4-phenylpiperazine-1-carbonyl)pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: methyl 1-[(3R,5S)-1-[(2-fluorophenyl)methyl]-5-(4-phenylpiperazine-1-carbonyl)pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-{(3R,5S)-1-(2-fluorobenzyl)-5-[(4-phenyl-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): 2.0510259
• LogD (pH = 7.4): 3.0582685
• Log P: 3.1121676
• 摩尔折射率: 144.3805 cm^3
• 极化性: 50.41552 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: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.72
• LOG S: -3.92
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 6