4,5-dimethyl 1-[(3S,5S)-1-[(3,4-difluorophenyl)methyl]-5-{[3-(methylsulfanyl)phenyl]carbamoyl}pyrrolidin-3-yl]-1H-1,2,3-triazole-4,5-dicarboxylate

• ChemBase编号: 392327
• 分子式: C25H25F2N5O5S
• 平均质量: 545.5583064
• 单一同位素质量: 545.15444637
• SMILES: c1(c(nnn1[C@H]1C[C@H](N(C1)Cc1cc(c(cc1)F)F)C(=O)Nc1cc(SC)ccc1)C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1c(nnn1[C@@H]1CN([C@@H](C1)C(=O)Nc1cccc(c1)SC)Cc1ccc(c(c1)F)F)C(=O)OC
• InChI: InChI=1S/C25H25F2N5O5S/c1-36-24(34)21-22(25(35)37-2)32(30-29-21)16-11-20(23(33)28-15-5-4-6-17(10-15)38-3)31(13-16)12-14-7-8-18(26)19(27)9-14/h4-10,16,20H,11-13H2,1-3H3,(H,28,33)/t16-,20-/m0/s1
• InChIKey: YOIAHWDAVYFXEB-JXFKEZNVSA-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-{[3-(methylsulfanyl)phenyl]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-{[3-(methylsulfanyl)phenyl]carbamoyl}pyrrolidin-3-yl]-1,2,3-triazole-4,5-dicarboxylate
• 别名: dimethyl 1-[(3S,5S)-1-(3,4-difluorobenzyl)-5-({[3-(methylthio)phenyl]amino}carbonyl)-3-pyrrolidinyl]-1H-1,2,3-triazole-4,5-dicarboxylate

理论计算性质

JChem

• Acid pKa: 13.162258
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.5544083
• LogD (pH = 7.4): 3.8566115
• Log P: 3.8622174
• 摩尔折射率: 149.3717 cm^3
• 极化性: 51.75676 Å^3
• 极化表面积: 115.65 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: 9
• 质子供体: 1
• Log P: 2.9
• LOG S: -6.36
• 极化表面积: 115.65 Å^2
• 可自由旋转的化学键: 7