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

• ChemBase编号: 859349
• 分子式: C24H27N5O4
• 平均质量: 449.50228
• 单一同位素质量: 449.20630437
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)Cc1ccc(cc1)O)C(=O)NCCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@H]1CN([C@@H](C1)C(=O)NCCc1ccccc1)Cc1ccc(cc1)O
• InChI: InChI=1S/C24H27N5O4/c1-33-24(32)21-16-29(27-26-21)19-13-22(23(31)25-12-11-17-5-3-2-4-6-17)28(15-19)14-18-7-9-20(30)10-8-18/h2-10,16,19,22,30H,11-15H2,1H3,(H,25,31)/t19-,22+/m1/s1
• InChIKey: LPOFWOFTSIRAKQ-KNQAVFIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.490169
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4276453
• LogD (pH = 7.4): 2.6222737
• Log P: 2.717119
• 摩尔折射率: 134.0673 cm^3
• 极化性: 47.240707 Å^3
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 3.52
• LOG S: -4.49
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 8