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

• ChemBase编号: 580112
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: n1c(noc1CN1C[C@@H]([C@H](C1)O)N1CCCCC1)c1ccc(C(=O)O)cc1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCCC1)Cc1onc(n1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C19H24N4O4/c24-16-11-22(10-15(16)23-8-2-1-3-9-23)12-17-20-18(21-27-17)13-4-6-14(7-5-13)19(25)26/h4-7,15-16,24H,1-3,8-12H2,(H,25,26)/t15-,16-/m0/s1
• InChIKey: PQMVOIQMSYZROX-HOTGVXAUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3662999
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.0685638
• LogD (pH = 7.4): -1.0763166
• Log P: -1.0608007
• 摩尔折射率: 111.0359 cm^3
• 极化性: 38.699707 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: 2.62
• LOG S: -4.15
• 极化表面积: 102.93 Å^2
• 可自由旋转的化学键: 5