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

• ChemBase编号: 352342
• 分子式: C22H26F3N5O3
• 平均质量: 465.4687496
• 单一同位素质量: 465.19877438
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)CC=C(C)C)C(=O)NCc1cc(C(F)(F)F)ccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@@H]1CN([C@@H](C1)C(=O)NCc1cccc(c1)C(F)(F)F)CC=C(C)C
• InChI: InChI=1S/C22H26F3N5O3/c1-14(2)7-8-29-12-17(30-13-18(27-28-30)21(32)33-3)10-19(29)20(31)26-11-15-5-4-6-16(9-15)22(23,24)25/h4-7,9,13,17,19H,8,10-12H2,1-3H3,(H,26,31)/t17-,19-/m0/s1
• InChIKey: MPAOCHXGHNQOCL-HKUYNNGSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.48796
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8139241
• LogD (pH = 7.4): 3.1224284
• Log P: 3.2466445
• 摩尔折射率: 127.8107 cm^3
• 极化性: 43.447964 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.72
• LOG S: -5.66
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7