(3S,4R)-4-(2-methylphenyl)-1-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 860739
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: n1c(noc1C(C)C)CN1C[C@H]([C@H](c2c(C)cccc2)C1)C(=O)O
• Canonical SMILES: CC(c1onc(n1)CN1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O)C
• InChI: InChI=1S/C18H23N3O3/c1-11(2)17-19-16(20-24-17)10-21-8-14(15(9-21)18(22)23)13-7-5-4-6-12(13)3/h4-7,11,14-15H,8-10H2,1-3H3,(H,22,23)/t14-,15+/m0/s1
• InChIKey: UECFIKIRPHMGEX-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2-methylphenyl)-1-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4467113
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.611859
• LogD (pH = 7.4): 0.38801196
• Log P: 0.60789025
• 摩尔折射率: 91.6043 cm^3
• 极化性: 34.615105 Å^3
• 极化表面积: 79.46 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: 1
• Log P: 2.82
• LOG S: -6.08
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 5