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

• ChemBase编号: 552049
• 分子式: C24H27N5O3S
• 平均质量: 465.56788
• 单一同位素质量: 465.18346075
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)Cc1ccc(cc1)C)C(=O)Nc1cc(SC)ccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)[C@H]1CN([C@@H](C1)C(=O)Nc1cccc(c1)SC)Cc1ccc(cc1)C
• InChI: InChI=1S/C24H27N5O3S/c1-16-7-9-17(10-8-16)13-28-14-19(29-15-21(26-27-29)24(31)32-2)12-22(28)23(30)25-18-5-4-6-20(11-18)33-3/h4-11,15,19,22H,12-14H2,1-3H3,(H,25,30)/t19-,22+/m1/s1
• InChIKey: XDZYCOZRPKPIIR-KNQAVFIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.162265
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7783828
• LogD (pH = 7.4): 4.053658
• Log P: 4.1667566
• 摩尔折射率: 142.0773 cm^3
• 极化性: 49.57957 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 5.0
• LOG S: -5.69
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6