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

• ChemBase编号: 497269
• 分子式: C23H30F3N5O3
• 平均质量: 481.5112096
• 单一同位素质量: 481.23007451
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)CC(CC)CC)C(=O)NCc1cc(C(F)(F)F)ccc1)C(=O)OC
• Canonical SMILES: CCC(CN1C[C@@H](C[C@H]1C(=O)NCc1cccc(c1)C(F)(F)F)n1nnc(c1)C(=O)OC)CC
• InChI: InChI=1S/C23H30F3N5O3/c1-4-15(5-2)12-30-13-18(31-14-19(28-29-31)22(33)34-3)10-20(30)21(32)27-11-16-7-6-8-17(9-16)23(24,25)26/h6-9,14-15,18,20H,4-5,10-13H2,1-3H3,(H,27,32)/t18-,20+/m1/s1
• InChIKey: RBHWFDDAOHHLKN-QUCCMNQESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.570914
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4135985
• LogD (pH = 7.4): 3.187318
• Log P: 4.018839
• 摩尔折射率: 131.6387 cm^3
• 极化性: 45.519592 Å^3
• 极化表面积: 89.35 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: 7
• 质子供体: 1
• Log P: 4.37
• LOG S: -5.23
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7