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

• ChemBase编号: 829196
• 分子式: C33H35FN6O4
• 平均质量: 598.6672032
• 单一同位素质量: 598.27038185
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)Cc1cc(OCc2ccccc2)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)OCc1ccccc1
• InChI: InChI=1S/C33H35FN6O4/c1-43-33(42)30-22-40(36-35-30)28-19-31(32(41)38-16-14-37(15-17-38)27-12-10-26(34)11-13-27)39(21-28)20-25-8-5-9-29(18-25)44-23-24-6-3-2-4-7-24/h2-13,18,22,28,31H,14-17,19-21,23H2,1H3/t28-,31+/m1/s1
• InChIKey: AYSNSNMUVVJUPU-MVSFAKPFSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3R,5S)-1-{[3-(benzyloxy)phenyl]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-{[3-(benzyloxy)phenyl]methyl}-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-((3R,5S)-1-[3-(benzyloxy)benzyl]-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: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.1764421
• LogD (pH = 7.4): 4.5356064
• Log P: 4.6789694
• 摩尔折射率: 175.4563 cm^3
• 极化性: 62.501186 Å^3
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 4.27
• LOG S: -6.82
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 9