methyl 1-[(3R,5S)-5-[(1,3-dihydro-2-benzofuran-5-yl)carbamoyl]-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase编号: 545826
• 分子式: C24H24FN5O4
• 平均质量: 465.4768632
• 单一同位素质量: 465.18123249
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)Cc1ccc(F)cc1)C(=O)Nc1cc2c(cc1)COC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@H]1CN([C@@H](C1)C(=O)Nc1ccc2c(c1)COC2)Cc1ccc(cc1)F
• InChI: InChI=1S/C24H24FN5O4/c1-33-24(32)21-12-30(28-27-21)20-9-22(29(11-20)10-15-2-5-18(25)6-3-15)23(31)26-19-7-4-16-13-34-14-17(16)8-19/h2-8,12,20,22H,9-11,13-14H2,1H3,(H,26,31)/t20-,22+/m1/s1
• InChIKey: GTVYYXVYSMYWGD-IRLDBZIGSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3R,5S)-5-[(1,3-dihydro-2-benzofuran-5-yl)carbamoyl]-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: methyl 1-[(3R,5S)-5-[(1,3-dihydro-2-benzofuran-5-yl)carbamoyl]-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-[(3R,5S)-5-[(1,3-dihydro-2-benzofuran-5-ylamino)carbonyl]-1-(4-fluorobenzyl)-3-pyrrolidinyl]-1H-1,2,3-triazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 13.24297
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9664074
• LogD (pH = 7.4): 2.7644882
• Log P: 2.7948244
• 摩尔折射率: 134.6153 cm^3
• 极化性: 46.29436 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.57
• LOG S: -4.54
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 6