(3S,4S)-4-(propan-2-yloxy)-1-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carbonyl}pyrrolidin-3-ol

• ChemBase编号: 834981
• 分子式: C15H20N4O4S
• 平均质量: 352.4087
• 单一同位素质量: 352.12052614
• SMILES: N1(C(=O)c2oc(cc2)CSc2[nH]cnn2)C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)C(=O)c1ccc(o1)CSc1[nH]cnn1)C
• InChI: InChI=1S/C15H20N4O4S/c1-9(2)22-13-6-19(5-11(13)20)14(21)12-4-3-10(23-12)7-24-15-16-8-17-18-15/h3-4,8-9,11,13,20H,5-7H2,1-2H3,(H,16,17,18)/t11-,13-/m0/s1
• InChIKey: XQIJGWQAJCCHSE-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(propan-2-yloxy)-1-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carbonyl}pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-isopropoxy-1-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carbonyl}pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-isopropoxy-1-{5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furoyl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 8.834152
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.06622237
• LogD (pH = 7.4): -0.07994612
• Log P: -0.06586618
• 摩尔折射率: 91.2918 cm^3
• 极化性: 34.076366 Å^3
• 极化表面积: 104.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.14
• LOG S: -2.96
• 极化表面积: 104.48 Å^2
• 可自由旋转的化学键: 6