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

• ChemBase编号: 445272
• 分子式: C30H30ClFN6O4
• 平均质量: 593.0484032
• 单一同位素质量: 592.20010937
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)Cc1oc(c2c(Cl)cccc2)cc1)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)Cc1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C30H30ClFN6O4/c1-41-30(40)26-19-38(34-33-26)22-16-27(29(39)36-14-12-35(13-15-36)21-8-6-20(32)7-9-21)37(17-22)18-23-10-11-28(42-23)24-4-2-3-5-25(24)31/h2-11,19,22,27H,12-18H2,1H3/t22-,27+/m1/s1
• InChIKey: KUTCWLLZBAVXEW-AMGIVPHBSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3R,5S)-1-{[5-(2-chlorophenyl)furan-2-yl]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-{[5-(2-chlorophenyl)furan-2-yl]methyl}-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-((3R,5S)-1-{[5-(2-chlorophenyl)-2-furyl]methyl}-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): 2.7091863
• LogD (pH = 7.4): 4.15718
• Log P: 4.3436856
• 摩尔折射率: 166.5899 cm^3
• 极化性: 60.118183 Å^3
• 极化表面积: 96.94 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: 8
• 质子供体: 0
• Log P: 4.32
• LOG S: -6.72
• 极化表面积: 96.94 Å^2
• 可自由旋转的化学键: 7