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

• ChemBase编号: 338029
• 分子式: C28H35N5O5S
• 平均质量: 553.673
• 单一同位素质量: 553.23589025
• SMILES: c1(c(nnn1[C@H]1C[C@H](N(C1)CC1=CC[C@@H](C(=C)C)CC1)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)CC1=CC[C@H](CC1)C(=C)C)C(=O)OC
• InChI: InChI=1S/C28H35N5O5S/c1-17(2)19-11-9-18(10-12-19)15-32-16-21(33-25(28(36)38-4)24(30-31-33)27(35)37-3)14-23(32)26(34)29-20-7-6-8-22(13-20)39-5/h6-9,13,19,21,23H,1,10-12,14-16H2,2-5H3,(H,29,34)/t19-,21+,23+/m1/s1
• InChIKey: GFHCILRVANHUQE-NWSQWKLXSA-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-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-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-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}pyrrolidin-3-yl]-1,2,3-triazole-4,5-dicarboxylate
• 别名: dimethyl 1-[(3S,5S)-1-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]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: 13.16227
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.999282
• LogD (pH = 7.4): 4.2143164
• Log P: 4.309959
• 摩尔折射率: 164.32 cm^3
• 极化性: 58.045525 Å^3
• 极化表面积: 115.65 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: 9
• 质子供体: 1
• Log P: 4.24
• LOG S: -6.99
• 极化表面积: 115.65 Å^2
• 可自由旋转的化学键: 8