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

• ChemBase编号: 365165
• 分子式: C23H23F2N5O6
• 平均质量: 503.4554264
• 单一同位素质量: 503.16163992
• SMILES: c1(c(nnn1[C@H]1C[C@H](N(C1)Cc1cc(c(cc1)F)F)C(=O)NCc1occc1)C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1c(nnn1[C@@H]1CN([C@@H](C1)C(=O)NCc1ccco1)Cc1ccc(c(c1)F)F)C(=O)OC
• InChI: InChI=1S/C23H23F2N5O6/c1-34-22(32)19-20(23(33)35-2)30(28-27-19)14-9-18(21(31)26-10-15-4-3-7-36-15)29(12-14)11-13-5-6-16(24)17(25)8-13/h3-8,14,18H,9-12H2,1-2H3,(H,26,31)/t14-,18-/m0/s1
• InChIKey: FFFWEHUOYMPCAY-KSSFIOAISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.565343
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7521363
• LogD (pH = 7.4): 1.9969088
• Log P: 2.0011516
• 摩尔折射率: 132.0579 cm^3
• 极化性: 45.724533 Å^3
• 极化表面积: 128.79 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: 10
• 质子供体: 1
• Log P: 1.54
• LOG S: -4.55
• 极化表面积: 128.79 Å^2
• 可自由旋转的化学键: 8