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

• ChemBase编号: 388649
• 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)Cc1cc(c(cc1)OC)C)C(=O)NCc1cc(C(F)(F)F)ccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@H]1C[C@H](N(C1)Cc1ccc(c(c1)C)OC)C(=O)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C26H28F3N5O4/c1-16-9-18(7-8-23(16)37-2)13-33-14-20(34-15-21(31-32-34)25(36)38-3)11-22(33)24(35)30-12-17-5-4-6-19(10-17)26(27,28)29/h4-10,15,20,22H,11-14H2,1-3H3,(H,30,35)/t20-,22-/m0/s1
• InChIKey: QWGWUFVNXUEFPO-UNMCSNQZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.403065
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6281903
• LogD (pH = 7.4): 3.8642354
• Log P: 3.9656217
• 摩尔折射率: 144.8095 cm^3
• 极化性: 50.1836 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: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.96
• LOG S: -6.25
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 7