4,5-dimethyl 1-[(3S,5S)-1-[(4-fluorophenyl)methyl]-5-[(pyridin-2-ylmethyl)carbamoyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4,5-dicarboxylate

• ChemBase编号: 404176
• 分子式: C24H25FN6O5
• 平均质量: 496.4909032
• 单一同位素质量: 496.18704615
• SMILES: c1(c(nnn1[C@H]1C[C@H](N(C1)Cc1ccc(F)cc1)C(=O)NCc1ncccc1)C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1c(nnn1[C@@H]1CN([C@@H](C1)C(=O)NCc1ccccn1)Cc1ccc(cc1)F)C(=O)OC
• InChI: InChI=1S/C24H25FN6O5/c1-35-23(33)20-21(24(34)36-2)31(29-28-20)18-11-19(22(32)27-12-17-5-3-4-10-26-17)30(14-18)13-15-6-8-16(25)9-7-15/h3-10,18-19H,11-14H2,1-2H3,(H,27,32)/t18-,19-/m0/s1
• InChIKey: RHFQTJSYKTUMPC-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl 1-[(3S,5S)-1-[(4-fluorophenyl)methyl]-5-[(pyridin-2-ylmethyl)carbamoyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4,5-dicarboxylate
• IUPAC传统名: 4,5-dimethyl 1-[(3S,5S)-1-[(4-fluorophenyl)methyl]-5-[(pyridin-2-ylmethyl)carbamoyl]pyrrolidin-3-yl]-1,2,3-triazole-4,5-dicarboxylate
• 别名: dimethyl 1-((3S,5S)-1-(4-fluorobenzyl)-5-{[(2-pyridinylmethyl)amino]carbonyl}-3-pyrrolidinyl)-1H-1,2,3-triazole-4,5-dicarboxylate

理论计算性质

JChem

• Acid pKa: 12.441368
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.0144889
• LogD (pH = 7.4): 1.6442736
• Log P: 1.6620024
• 摩尔折射率: 136.7715 cm^3
• 极化性: 48.115093 Å^3
• 极化表面积: 128.54 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 10
• 质子供体: 1
• Log P: 0.78
• LOG S: -4.66
• 极化表面积: 128.54 Å^2
• 可自由旋转的化学键: 8