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

• ChemBase编号: 580385
• 分子式: C26H30N6O4
• 平均质量: 490.5542
• 单一同位素质量: 490.23285347
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)Cc1ccc(NC(=O)C)cc1)C(=O)NCCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@H]1CN([C@@H](C1)C(=O)NCCc1ccccc1)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C26H30N6O4/c1-18(33)28-21-10-8-20(9-11-21)15-31-16-22(32-17-23(29-30-32)26(35)36-2)14-24(31)25(34)27-13-12-19-6-4-3-5-7-19/h3-11,17,22,24H,12-16H2,1-2H3,(H,27,34)(H,28,33)/t22-,24+/m1/s1
• InChIKey: NTEBWXSTPSIIPC-VWNXMTODSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3R,5S)-1-[(4-acetamidophenyl)methyl]-5-[(2-phenylethyl)carbamoyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: methyl 1-[(3R,5S)-1-[(4-acetamidophenyl)methyl]-5-[(2-phenylethyl)carbamoyl]pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-((3R,5S)-1-[4-(acetylamino)benzyl]-5-{[(2-phenylethyl)amino]carbonyl}-3-pyrrolidinyl)-1H-1,2,3-triazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 14.253337
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.88327247
• LogD (pH = 7.4): 2.1484547
• Log P: 2.2583945
• 摩尔折射率: 146.9494 cm^3
• 极化性: 51.51953 Å^3
• 极化表面积: 118.45 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: 8
• 质子供体: 2
• Log P: 3.21
• LOG S: -5.19
• 极化表面积: 118.45 Å^2
• 可自由旋转的化学键: 9