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

• ChemBase编号: 378206
• 分子式: C31H33N5O4
• 平均质量: 539.62482
• 单一同位素质量: 539.25325456
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)Cc1c(OCC)cccc1)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)OC
• Canonical SMILES: CCOc1ccccc1CN1C[C@@H](C[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)n1nnc(c1)C(=O)OC
• InChI: InChI=1S/C31H33N5O4/c1-3-40-28-17-11-10-16-24(28)19-35-20-25(36-21-26(33-34-36)31(38)39-2)18-27(35)30(37)32-29(22-12-6-4-7-13-22)23-14-8-5-9-15-23/h4-17,21,25,27,29H,3,18-20H2,1-2H3,(H,32,37)/t25-,27+/m1/s1
• InChIKey: XYTBAFPLPUAZIO-VPUSJEBWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.561592
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.5678744
• LogD (pH = 7.4): 4.6491075
• Log P: 4.7153997
• 摩尔折射率: 162.826 cm^3
• 极化性: 58.723553 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: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 4.45
• LOG S: -6.45
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 8