4,5-dimethyl 1-[(3S,5S)-5-{[2-(4-fluorophenyl)ethyl]carbamoyl}-1-(furan-3-ylmethyl)pyrrolidin-3-yl]-1H-1,2,3-triazole-4,5-dicarboxylate

• ChemBase编号: 823697
• 分子式: C24H26FN5O6
• 平均质量: 499.4915432
• 单一同位素质量: 499.1867118
• SMILES: c1(c(nnn1[C@H]1C[C@H](N(C1)Cc1cocc1)C(=O)NCCc1ccc(F)cc1)C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1c(nnn1[C@@H]1CN([C@@H](C1)C(=O)NCCc1ccc(cc1)F)Cc1cocc1)C(=O)OC
• InChI: InChI=1S/C24H26FN5O6/c1-34-23(32)20-21(24(33)35-2)30(28-27-20)18-11-19(29(13-18)12-16-8-10-36-14-16)22(31)26-9-7-15-3-5-17(25)6-4-15/h3-6,8,10,14,18-19H,7,9,11-13H2,1-2H3,(H,26,31)/t18-,19-/m0/s1
• InChIKey: ROHMIYKSJVTVIX-OALUTQOASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.994369
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4623212
• LogD (pH = 7.4): 2.201497
• Log P: 2.2271097
• 摩尔折射率: 136.719 cm^3
• 极化性: 47.765217 Å^3
• 极化表面积: 128.79 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 10
• 质子供体: 1
• Log P: 1.66
• LOG S: -4.55
• 极化表面积: 128.79 Å^2
• 可自由旋转的化学键: 9