4-[5-({[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]amino}methyl)-1,2,4-oxadiazol-3-yl]benzoic acid

• ChemBase编号: 557546
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: n1c(noc1CN[C@H]1[C@H]2C[C@@H](C1)CC2)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)c1noc(n1)CN[C@@H]1C[C@@H]2C[C@H]1CC2
• InChI: InChI=1S/C17H19N3O3/c21-17(22)12-5-3-11(4-6-12)16-19-15(23-20-16)9-18-14-8-10-1-2-13(14)7-10/h3-6,10,13-14,18H,1-2,7-9H2,(H,21,22)/t10-,13+,14+/m0/s1
• InChIKey: HOSRKJWGRSTMRI-ZLKJLUDKSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-({[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]amino}methyl)-1,2,4-oxadiazol-3-yl]benzoic acid
• IUPAC传统名: 4-(5-{[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-ylamino]methyl}-1,2,4-oxadiazol-3-yl)benzoic acid
• 别名: 4-(5-{[(1R*,2R*,4S*)-bicyclo[2.2.1]hept-2-ylamino]methyl}-1,2,4-oxadiazol-3-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.7221863
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.25061077
• LogD (pH = 7.4): 0.16297416
• Log P: 0.2516192
• 摩尔折射率: 95.5476 cm^3
• 极化性: 32.854317 Å^3
• 极化表面积: 88.25 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: 6
• 质子供体: 2
• Log P: 3.79
• LOG S: -4.72
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 5