methyl 1-[(3R,5S)-5-[(1,3-dihydro-2-benzofuran-5-yl)carbamoyl]-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase编号: 534594
• 分子式: C25H27N5O4
• 平均质量: 461.51298
• 单一同位素质量: 461.20630437
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)Cc1c(C)cccc1)C(=O)Nc1cc2c(cc1)COC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@@H]1C[C@H](N(C1)Cc1ccccc1C)C(=O)Nc1ccc2c(c1)COC2
• InChI: InChI=1S/C25H27N5O4/c1-16-5-3-4-6-17(16)11-29-12-21(30-13-22(27-28-30)25(32)33-2)10-23(29)24(31)26-20-8-7-18-14-34-15-19(18)9-20/h3-9,13,21,23H,10-12,14-15H2,1-2H3,(H,26,31)/t21-,23+/m1/s1
• InChIKey: KPJFDGZBDKPHGM-GGAORHGYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3R,5S)-5-[(1,3-dihydro-2-benzofuran-5-yl)carbamoyl]-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: methyl 1-[(3R,5S)-5-[(1,3-dihydro-2-benzofuran-5-yl)carbamoyl]-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-[(3R,5S)-5-[(1,3-dihydro-2-benzofuran-5-ylamino)carbonyl]-1-(2-methylbenzyl)-3-pyrrolidinyl]-1H-1,2,3-triazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 13.24298
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5371387
• LogD (pH = 7.4): 2.9810402
• Log P: 3.1655438
• 摩尔折射率: 139.4401 cm^3
• 极化性: 48.34353 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.88
• LOG S: -4.4
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 6