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

• ChemBase编号: 415484
• 分子式: C24H27N5O5S2
• 平均质量: 529.63168
• 单一同位素质量: 529.14536099
• SMILES: c1(c(nnn1[C@H]1C[C@H](N(C1)Cc1sc(cc1)C)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(s1)C)C(=O)OC
• InChI: InChI=1S/C24H27N5O5S2/c1-14-8-9-18(36-14)13-28-12-16(29-21(24(32)34-3)20(26-27-29)23(31)33-2)11-19(28)22(30)25-15-6-5-7-17(10-15)35-4/h5-10,16,19H,11-13H2,1-4H3,(H,25,30)/t16-,19-/m0/s1
• InChIKey: SBAKIKIICOGECB-LPHOPBHVSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl 1-[(3S,5S)-5-{[3-(methylsulfanyl)phenyl]carbamoyl}-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4,5-dicarboxylate
• IUPAC传统名: 4,5-dimethyl 1-[(3S,5S)-5-{[3-(methylsulfanyl)phenyl]carbamoyl}-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]-1,2,3-triazole-4,5-dicarboxylate
• 别名: dimethyl 1-[(3S,5S)-1-[(5-methyl-2-thienyl)methyl]-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: 13.162248
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8493626
• LogD (pH = 7.4): 4.044918
• Log P: 4.1355557
• 摩尔折射率: 150.8851 cm^3
• 极化性: 52.75573 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: 2.83
• LOG S: -6.28
• 极化表面积: 115.65 Å^2
• 可自由旋转的化学键: 7