4-(5-{[(3S,4S)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoic acid

• ChemBase编号: 759403
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: n1c(noc1CN1C[C@@H]([C@H](C1)O)N1CCCC1)c1ccc(C(=O)O)cc1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCC1)Cc1onc(n1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C18H22N4O4/c23-15-10-21(9-14(15)22-7-1-2-8-22)11-16-19-17(20-26-16)12-3-5-13(6-4-12)18(24)25/h3-6,14-15,23H,1-2,7-11H2,(H,24,25)/t14-,15-/m0/s1
• InChIKey: HZTYRPIAXFAXDR-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[(3S,4S)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoic acid
• IUPAC传统名: 4-(5-{[(3S,4S)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoic acid
• 别名: 4-(5-{[(3'S*,4'S*)-4'-hydroxy-1,3'-bipyrrolidin-1'-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.3824873
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.4904052
• LogD (pH = 7.4): -1.4929211
• Log P: -1.4821614
• 摩尔折射率: 106.4349 cm^3
• 极化性: 36.86496 Å^3
• 极化表面积: 102.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 2.05
• LOG S: -3.56
• 极化表面积: 102.93 Å^2
• 可自由旋转的化学键: 5