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

• ChemBase编号: 510617
• 分子式: C24H33N5O5S
• 平均质量: 503.61432
• 单一同位素质量: 503.22024018
• SMILES: c1(c(nnn1[C@H]1C[C@H](N(C1)CC(CC)CC)C(=O)Nc1cc(SC)ccc1)C(=O)OC)C(=O)OC
• Canonical SMILES: CCC(CN1C[C@H](C[C@H]1C(=O)Nc1cccc(c1)SC)n1nnc(c1C(=O)OC)C(=O)OC)CC
• InChI: InChI=1S/C24H33N5O5S/c1-6-15(7-2)13-28-14-17(29-21(24(32)34-4)20(26-27-29)23(31)33-3)12-19(28)22(30)25-16-9-8-10-18(11-16)35-5/h8-11,15,17,19H,6-7,12-14H2,1-5H3,(H,25,30)/t17-,19-/m0/s1
• InChIKey: OFDHBZHIRXPUGR-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl 1-[(3S,5S)-1-(2-ethylbutyl)-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-(2-ethylbutyl)-5-{[3-(methylsulfanyl)phenyl]carbamoyl}pyrrolidin-3-yl]-1,2,3-triazole-4,5-dicarboxylate
• 别名: dimethyl 1-[(3S,5S)-1-(2-ethylbutyl)-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: 13.162671
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8073226
• LogD (pH = 7.4): 3.511783
• Log P: 3.985781
• 摩尔折射率: 147.2725 cm^3
• 极化性: 51.915203 Å^3
• 极化表面积: 115.65 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: 3.51
• LOG S: -5.38
• 极化表面积: 115.65 Å^2
• 可自由旋转的化学键: 7