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

• ChemBase编号: 492795
• 分子式: C24H26FN5O4
• 平均质量: 467.4927432
• 单一同位素质量: 467.19688256
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)Cc1c(O)cccc1)C(=O)NCCc1ccc(F)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@@H]1C[C@H](N(C1)Cc1ccccc1O)C(=O)NCCc1ccc(cc1)F
• InChI: InChI=1S/C24H26FN5O4/c1-34-24(33)20-15-30(28-27-20)19-12-21(29(14-19)13-17-4-2-3-5-22(17)31)23(32)26-11-10-16-6-8-18(25)9-7-16/h2-9,15,19,21,31H,10-14H2,1H3,(H,26,32)/t19-,21+/m1/s1
• InChIKey: JASOXPNAIAWFPN-CTNGQTDRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.800253
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8087531
• LogD (pH = 7.4): 2.434822
• Log P: 2.62666
• 摩尔折射率: 134.2837 cm^3
• 极化性: 46.947796 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: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 3.66
• LOG S: -4.87
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 8