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

• ChemBase编号: 482266
• 分子式: C31H33N5O3
• 平均质量: 523.62542
• 单一同位素质量: 523.25833994
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)Cc1ccc(cc1)CC)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@H]1CN([C@@H](C1)C(=O)NC(c1ccccc1)c1ccccc1)Cc1ccc(cc1)CC
• InChI: InChI=1S/C31H33N5O3/c1-3-22-14-16-23(17-15-22)19-35-20-26(36-21-27(33-34-36)31(38)39-2)18-28(35)30(37)32-29(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-17,21,26,28-29H,3,18-20H2,1-2H3,(H,32,37)/t26-,28+/m1/s1
• InChIKey: VIAMQGUVHFWSIZ-IAPPQJPRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.61369
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.901283
• LogD (pH = 7.4): 5.308821
• Log P: 5.474253
• 摩尔折射率: 161.2564 cm^3
• 极化性: 57.97034 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 5.04
• LOG S: -6.73
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8