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

• ChemBase编号: 851931
• 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)Cc1ccc(cc1)CC)C(=O)NCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: CCc1ccc(cc1)CN1C[C@H](C[C@H]1C(=O)NCc1ccc(cc1)OC)n1nnc(c1)C(=O)OC
• InChI: InChI=1S/C26H31N5O4/c1-4-18-5-7-20(8-6-18)15-30-16-21(31-17-23(28-29-31)26(33)35-3)13-24(30)25(32)27-14-19-9-11-22(34-2)12-10-19/h5-12,17,21,24H,4,13-16H2,1-3H3,(H,27,32)/t21-,24-/m0/s1
• InChIKey: BHVUVPHANSWQHT-URXFXBBRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.707312
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9776922
• LogD (pH = 7.4): 3.372858
• Log P: 3.5323417
• 摩尔折射率: 143.4368 cm^3
• 极化性: 50.90814 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: 3.6
• LOG S: -5.03
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 7