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

• ChemBase编号: 829157
• 分子式: C23H25N5O5S2
• 平均质量: 515.6051
• 单一同位素质量: 515.12971093
• SMILES: c1(c(nnn1[C@H]1C[C@H](N(C1)Cc1cscc1)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)Cc1cscc1)C(=O)OC
• InChI: InChI=1S/C23H25N5O5S2/c1-32-22(30)19-20(23(31)33-2)28(26-25-19)16-10-18(27(12-16)11-14-7-8-35-13-14)21(29)24-15-5-4-6-17(9-15)34-3/h4-9,13,16,18H,10-12H2,1-3H3,(H,24,29)/t16-,18-/m0/s1
• InChIKey: MZWITVWQFOSFLW-WMZOPIPTSA-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-(thiophen-3-ylmethyl)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-(thiophen-3-ylmethyl)pyrrolidin-3-yl]-1,2,3-triazole-4,5-dicarboxylate
• 别名: dimethyl 1-[(3S,5S)-5-({[3-(methylthio)phenyl]amino}carbonyl)-1-(3-thienylmethyl)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.479286
• LogD (pH = 7.4): 3.322772
• Log P: 3.3572555
• 摩尔折射率: 146.0447 cm^3
• 极化性: 50.99963 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: 2.33
• LOG S: -5.64
• 极化表面积: 115.65 Å^2
• 可自由旋转的化学键: 7