ethyl 4-[(2S,4S)-4-[4-(methoxycarbonyl)-1H-1,2,3-triazol-1-yl]-2-({[3-(trifluoromethyl)phenyl]methyl}carbamoyl)pyrrolidin-1-yl]piperidine-1-carboxylate

• ChemBase编号: 339487
• 分子式: C25H31F3N6O5
• 平均质量: 552.5460496
• 单一同位素质量: 552.23080278
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)C1CCN(C(=O)OCC)CC1)C(=O)NCc1cc(C(F)(F)F)ccc1)C(=O)OC
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1C[C@H](C[C@H]1C(=O)NCc1cccc(c1)C(F)(F)F)n1nnc(c1)C(=O)OC
• InChI: InChI=1S/C25H31F3N6O5/c1-3-39-24(37)32-9-7-18(8-10-32)33-14-19(34-15-20(30-31-34)23(36)38-2)12-21(33)22(35)29-13-16-5-4-6-17(11-16)25(26,27)28/h4-6,11,15,18-19,21H,3,7-10,12-14H2,1-2H3,(H,29,35)/t19-,21-/m0/s1
• InChIKey: URSNBTNNWOOYHT-FPOVZHCZSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(2S,4S)-4-[4-(methoxycarbonyl)-1H-1,2,3-triazol-1-yl]-2-({[3-(trifluoromethyl)phenyl]methyl}carbamoyl)pyrrolidin-1-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[(2S,4S)-4-[4-(methoxycarbonyl)-1,2,3-triazol-1-yl]-2-({[3-(trifluoromethyl)phenyl]methyl}carbamoyl)pyrrolidin-1-yl]piperidine-1-carboxylate
• 别名: ethyl 4-[(2S,4S)-4-[4-(methoxycarbonyl)-1H-1,2,3-triazol-1-yl]-2-({[3-(trifluoromethyl)benzyl]amino}carbonyl)-1-pyrrolidinyl]-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.391884
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.31339344
• LogD (pH = 7.4): 1.8597535
• Log P: 2.115198
• 摩尔折射率: 144.787 cm^3
• 极化性: 50.528465 Å^3
• 极化表面积: 118.89 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: 9
• 质子供体: 1
• Log P: 2.6
• LOG S: -6.77
• 极化表面积: 118.89 Å^2
• 可自由旋转的化学键: 6