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

• ChemBase编号: 469038
• 分子式: C20H27N5O3S
• 平均质量: 417.52508
• 单一同位素质量: 417.18346075
• SMILES: c1(nnn(c1)[C@@H]1C[C@H](N(C1)CC(C)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)CC(C)C
• InChI: InChI=1S/C20H27N5O3S/c1-13(2)10-24-11-15(25-12-17(22-23-25)20(27)28-3)9-18(24)19(26)21-14-6-5-7-16(8-14)29-4/h5-8,12-13,15,18H,9-11H2,1-4H3,(H,21,26)/t15-,18+/m1/s1
• InChIKey: OBIBCWOSCKAAEN-QAPCUYQASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.162662
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0919774
• LogD (pH = 7.4): 2.7643511
• Log P: 3.1731656
• 摩尔折射率: 126.1677 cm^3
• 极化性: 43.76481 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: 4.13
• LOG S: -4.57
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5