4,5-dimethyl 1-[(3S,5S)-5-[(furan-2-ylmethyl)carbamoyl]-1-(3-methylbut-2-en-1-yl)pyrrolidin-3-yl]-1H-1,2,3-triazole-4,5-dicarboxylate

• ChemBase编号: 415538
• 分子式: C21H27N5O6
• 平均质量: 445.46898
• 单一同位素质量: 445.19613361
• SMILES: c1(c(nnn1[C@H]1C[C@H](N(C1)CC=C(C)C)C(=O)NCc1occc1)C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1c(nnn1[C@@H]1CN([C@@H](C1)C(=O)NCc1ccco1)CC=C(C)C)C(=O)OC
• InChI: InChI=1S/C21H27N5O6/c1-13(2)7-8-25-12-14(10-16(25)19(27)22-11-15-6-5-9-32-15)26-18(21(29)31-4)17(23-24-26)20(28)30-3/h5-7,9,14,16H,8,10-12H2,1-4H3,(H,22,27)/t14-,16-/m0/s1
• InChIKey: ZGXHCPWYYDKNQK-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl 1-[(3S,5S)-5-[(furan-2-ylmethyl)carbamoyl]-1-(3-methylbut-2-en-1-yl)pyrrolidin-3-yl]-1H-1,2,3-triazole-4,5-dicarboxylate
• IUPAC传统名: 4,5-dimethyl 1-[(3S,5S)-5-[(furan-2-ylmethyl)carbamoyl]-1-(3-methylbut-2-en-1-yl)pyrrolidin-3-yl]-1,2,3-triazole-4,5-dicarboxylate
• 别名: dimethyl 1-[(3S,5S)-5-{[(2-furylmethyl)amino]carbonyl}-1-(3-methyl-2-buten-1-yl)-3-pyrrolidinyl]-1H-1,2,3-triazole-4,5-dicarboxylate

理论计算性质

JChem

• Acid pKa: 12.641836
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.47534606
• LogD (pH = 7.4): 1.3181053
• Log P: 1.3525207
• 摩尔折射率: 126.1307 cm^3
• 极化性: 43.74297 Å^3
• 极化表面积: 128.79 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 10
• 质子供体: 1
• Log P: 1.23
• LOG S: -3.65
• 极化表面积: 128.79 Å^2
• 可自由旋转的化学键: 8