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

• ChemBase编号: 429831
• 分子式: C24H26FN5O4S
• 平均质量: 499.5577432
• 单一同位素质量: 499.16895356
• SMILES: c1(nnn(c1)[C@H]1C[C@H](N(C1)Cc1c(cc(cc1)OC)F)C(=O)Nc1cc(SC)ccc1)C(=O)OC
• Canonical SMILES: COc1ccc(c(c1)F)CN1C[C@H](C[C@H]1C(=O)Nc1cccc(c1)SC)n1nnc(c1)C(=O)OC
• InChI: InChI=1S/C24H26FN5O4S/c1-33-18-8-7-15(20(25)11-18)12-29-13-17(30-14-21(27-28-30)24(32)34-2)10-22(29)23(31)26-16-5-4-6-19(9-16)35-3/h4-9,11,14,17,22H,10,12-13H2,1-3H3,(H,26,31)/t17-,22-/m0/s1
• InChIKey: ZTHLYLZIPHVLLA-JTSKRJEESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.162258
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.15306
• LogD (pH = 7.4): 3.627254
• Log P: 3.6383662
• 摩尔折射率: 143.7157 cm^3
• 极化性: 50.053913 Å^3
• 极化表面积: 98.58 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: 1
• Log P: 4.71
• LOG S: -5.32
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 6