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

• ChemBase编号: 860344
• 分子式: C22H22F3N5O3S
• 平均质量: 493.5019896
• 单一同位素质量: 493.13954525
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)Cc1cscc1)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)Cc1cscc1
• InChI: InChI=1S/C22H22F3N5O3S/c1-33-21(32)18-12-30(28-27-18)17-8-19(29(11-17)10-15-5-6-34-13-15)20(31)26-9-14-3-2-4-16(7-14)22(23,24)25/h2-7,12-13,17,19H,8-11H2,1H3,(H,26,31)/t17-,19-/m0/s1
• InChIKey: FGPSIOONIMHTHZ-HKUYNNGSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.341899
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.141581
• LogD (pH = 7.4): 3.3068914
• Log P: 3.3903134
• 摩尔折射率: 130.4109 cm^3
• 极化性: 44.653557 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: 4.5
• LOG S: -5.74
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7