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

• ChemBase编号: 453610
• 分子式: C26H31N5O4
• 平均质量: 477.55544
• 单一同位素质量: 477.2376045
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)Cc1cc(c(cc1)OC)C)C(=O)NCCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@H]1C[C@H](N(C1)Cc1ccc(c(c1)C)OC)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C26H31N5O4/c1-18-13-20(9-10-24(18)34-2)15-30-16-21(31-17-22(28-29-31)26(33)35-3)14-23(30)25(32)27-12-11-19-7-5-4-6-8-19/h4-10,13,17,21,23H,11-12,14-16H2,1-3H3,(H,27,32)/t21-,23-/m0/s1
• InChIKey: AHTOJLPDSMAMFT-GMAHTHKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.887133
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9812096
• LogD (pH = 7.4): 3.2616813
• Log P: 3.3764343
• 摩尔折射率: 143.5908 cm^3
• 极化性: 50.912064 Å^3
• 极化表面积: 98.58 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: 1
• Log P: 4.61
• LOG S: -5.27
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 8