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

• ChemBase编号: 457039
• 分子式: C25H26F3N5O4
• 平均质量: 517.5002496
• 单一同位素质量: 517.193689
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)Cc1ccc(cc1)OC)C(=O)NCc1cc(C(F)(F)F)ccc1)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H](C[C@H]1C(=O)NCc1cccc(c1)C(F)(F)F)n1nnc(c1)C(=O)OC
• InChI: InChI=1S/C25H26F3N5O4/c1-36-20-8-6-16(7-9-20)13-32-14-19(33-15-21(30-31-33)24(35)37-2)11-22(32)23(34)29-12-17-4-3-5-18(10-17)25(26,27)28/h3-10,15,19,22H,11-14H2,1-2H3,(H,29,34)/t19-,22+/m1/s1
• InChIKey: LRXHICVZOFIXAP-KNQAVFIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.330816
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2343779
• LogD (pH = 7.4): 3.374367
• Log P: 3.4522002
• 摩尔折射率: 139.7683 cm^3
• 极化性: 48.433125 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: 4.77
• LOG S: -5.48
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 7