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

• ChemBase编号: 625785
• 分子式: C26H29N5O6S
• 平均质量: 539.60336
• 单一同位素质量: 539.18385467
• SMILES: c1(c(nnn1[C@H]1C[C@H](N(C1)Cc1ccc(cc1)OC)C(=O)Nc1cc(SC)ccc1)C(=O)OC)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@H](C[C@H]1C(=O)Nc1cccc(c1)SC)n1nnc(c1C(=O)OC)C(=O)OC
• InChI: InChI=1S/C26H29N5O6S/c1-35-19-10-8-16(9-11-19)14-30-15-18(31-23(26(34)37-3)22(28-29-31)25(33)36-2)13-21(30)24(32)27-17-6-5-7-20(12-17)38-4/h5-12,18,21H,13-15H2,1-4H3,(H,27,32)/t18-,21-/m0/s1
• InChIKey: AITMADDKDFDGOK-RXVVDRJESA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl 1-[(3S,5S)-1-[(4-methoxyphenyl)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-[(4-methoxyphenyl)methyl]-5-{[3-(methylsulfanyl)phenyl]carbamoyl}pyrrolidin-3-yl]-1,2,3-triazole-4,5-dicarboxylate
• 别名: dimethyl 1-[(3S,5S)-1-(4-methoxybenzyl)-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: 13.16226
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.5666833
• LogD (pH = 7.4): 3.3868482
• Log P: 3.4191422
• 摩尔折射率: 155.4021 cm^3
• 极化性: 54.826202 Å^3
• 极化表面积: 124.88 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 10
• 质子供体: 1
• Log P: 2.6
• LOG S: -5.5
• 极化表面积: 124.88 Å^2
• 可自由旋转的化学键: 7