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

• ChemBase编号: 865445
• 分子式: C26H28F3N5O4
• 平均质量: 531.5268296
• 单一同位素质量: 531.20933906
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)Cc1c(OCC)cccc1)C(=O)NCc1cc(C(F)(F)F)ccc1)C(=O)OC
• Canonical SMILES: CCOc1ccccc1CN1C[C@@H](C[C@H]1C(=O)NCc1cccc(c1)C(F)(F)F)n1nnc(c1)C(=O)OC
• InChI: InChI=1S/C26H28F3N5O4/c1-3-38-23-10-5-4-8-18(23)14-33-15-20(34-16-21(31-32-34)25(36)37-2)12-22(33)24(35)30-13-17-7-6-9-19(11-17)26(27,28)29/h4-11,16,20,22H,3,12-15H2,1-2H3,(H,30,35)/t20-,22+/m1/s1
• InChIKey: HNXFHAUEEZQLLT-IRLDBZIGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.472136
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7502396
• LogD (pH = 7.4): 3.7551641
• Log P: 3.8090081
• 摩尔折射率: 144.5169 cm^3
• 极化性: 50.25503 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: 3.98
• LOG S: -6.39
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 7