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

• ChemBase编号: 857566
• 分子式: C24H24F3N5O4
• 平均质量: 503.4736696
• 单一同位素质量: 503.17803893
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)Cc1ccc(cc1)O)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)Cc1ccc(cc1)O
• InChI: InChI=1S/C24H24F3N5O4/c1-36-23(35)20-14-32(30-29-20)18-10-21(31(13-18)12-15-5-7-19(33)8-6-15)22(34)28-11-16-3-2-4-17(9-16)24(25,26)27/h2-9,14,18,21,33H,10-13H2,1H3,(H,28,34)/t18-,21+/m1/s1
• InChIKey: MDKNYGQVLFQLLT-NQIIRXRSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.489986
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0778422
• LogD (pH = 7.4): 3.2230384
• Log P: 3.3063061
• 摩尔折射率: 135.286 cm^3
• 极化性: 46.546185 Å^3
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 4.19
• LOG S: -5.47
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 7