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

• ChemBase编号: 354355
• 分子式: C26H31N5O5
• 平均质量: 493.55484
• 单一同位素质量: 493.23251912
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)Cc1ccc(cc1)OCC)C(=O)NCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: CCOc1ccc(cc1)CN1C[C@H](C[C@H]1C(=O)NCc1ccc(cc1)OC)n1nnc(c1)C(=O)OC
• InChI: InChI=1S/C26H31N5O5/c1-4-36-22-11-7-19(8-12-22)15-30-16-20(31-17-23(28-29-31)26(33)35-3)13-24(30)25(32)27-14-18-5-9-21(34-2)10-6-18/h5-12,17,20,24H,4,13-16H2,1-3H3,(H,27,32)/t20-,24-/m0/s1
• InChIKey: OFNQMVOVAVQDKA-RDPSFJRHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.5148535
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5199407
• LogD (pH = 7.4): 2.68918
• Log P: 2.7734885
• 摩尔折射率: 145.0064 cm^3
• 极化性: 51.678284 Å^3
• 极化表面积: 107.81 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: 9
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.58
• 极化表面积: 107.81 Å^2
• 可自由旋转的化学键: 7