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

• ChemBase编号: 529814
• 分子式: C33H35FN6O3
• 平均质量: 582.6678032
• 单一同位素质量: 582.27546723
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)Cc1cc(c2c(C)cccc2)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)c1ccccc1C
• InChI: InChI=1S/C33H35FN6O3/c1-23-6-3-4-9-29(23)25-8-5-7-24(18-25)20-39-21-28(40-22-30(35-36-40)33(42)43-2)19-31(39)32(41)38-16-14-37(15-17-38)27-12-10-26(34)11-13-27/h3-13,18,22,28,31H,14-17,19-21H2,1-2H3/t28-,31+/m1/s1
• InChIKey: RVGSWWZUWGQJJS-MVSFAKPFSA-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-{[3-(2-methylphenyl)phenyl]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-{[3-(2-methylphenyl)phenyl]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'-methyl-3-biphenylyl)methyl]-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): 3.2638836
• LogD (pH = 7.4): 4.9087887
• Log P: 5.2728143
• 摩尔折射率: 174.5579 cm^3
• 极化性: 63.06867 Å^3
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.67
• LOG S: -6.29
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 7