4,5-dimethyl 1-[(3S,5S)-5-[(1,3-dihydro-2-benzofuran-5-yl)carbamoyl]-1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4,5-dicarboxylate

• ChemBase编号: 474433
• 分子式: C26H27N5O7
• 平均质量: 521.52188
• 单一同位素质量: 521.19104823
• SMILES: c1(c(nnn1[C@H]1C[C@H](N(C1)C/C=C/c1occc1)C(=O)Nc1cc2c(cc1)COC2)C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1c(nnn1[C@@H]1CN([C@@H](C1)C(=O)Nc1ccc2c(c1)COC2)C/C=C/c1ccco1)C(=O)OC
• InChI: InChI=1S/C26H27N5O7/c1-35-25(33)22-23(26(34)36-2)31(29-28-22)19-12-21(30(13-19)9-3-5-20-6-4-10-38-20)24(32)27-18-8-7-16-14-37-15-17(16)11-18/h3-8,10-11,19,21H,9,12-15H2,1-2H3,(H,27,32)/b5-3+/t19-,21-/m0/s1
• InChIKey: ZPOYMZPUQRKYPU-UEDNFGOZSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl 1-[(3S,5S)-5-[(1,3-dihydro-2-benzofuran-5-yl)carbamoyl]-1-[(2E)-3-(furan-2-yl)prop-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-[(1,3-dihydro-2-benzofuran-5-yl)carbamoyl]-1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]pyrrolidin-3-yl]-1,2,3-triazole-4,5-dicarboxylate
• 别名: dimethyl 1-{(3S,5S)-5-[(1,3-dihydro-2-benzofuran-5-ylamino)carbonyl]-1-[(2E)-3-(2-furyl)-2-propen-1-yl]-3-pyrrolidinyl}-1H-1,2,3-triazole-4,5-dicarboxylate

理论计算性质

JChem

• Acid pKa: 13.242982
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.6805218
• LogD (pH = 7.4): 2.231366
• Log P: 2.2457628
• 摩尔折射率: 149.0112 cm^3
• 极化性: 51.499397 Å^3
• 极化表面积: 138.02 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: 10
• 质子供体: 1
• Log P: 1.38
• LOG S: -4.76
• 极化表面积: 138.02 Å^2
• 可自由旋转的化学键: 8