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

• ChemBase编号: 646567
• 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)Cc1c(OCC)cccc1)C(=O)NCCc1ccccc1)C(=O)OC
• Canonical SMILES: CCOc1ccccc1CN1C[C@@H](C[C@H]1C(=O)NCCc1ccccc1)n1nnc(c1)C(=O)OC
• InChI: InChI=1S/C26H31N5O4/c1-3-35-24-12-8-7-11-20(24)16-30-17-21(31-18-22(28-29-31)26(33)34-2)15-23(30)25(32)27-14-13-19-9-5-4-6-10-19/h4-12,18,21,23H,3,13-17H2,1-2H3,(H,27,32)/t21-,23+/m1/s1
• InChIKey: ZLQQMWREDLZTFG-GGAORHGYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.96474
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.109028
• LogD (pH = 7.4): 3.1589546
• Log P: 3.219821
• 摩尔折射率: 143.2982 cm^3
• 极化性: 50.98733 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.31
• LOG S: -5.4
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 8