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

• ChemBase编号: 639080
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: [C@@H]1([C@H](c2c(C)cccc2)CN(C1)Cc1nc(on1)CC(C)C)C(=O)O
• Canonical SMILES: CC(Cc1onc(n1)CN1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O)C
• InChI: InChI=1S/C19H25N3O3/c1-12(2)8-18-20-17(21-25-18)11-22-9-15(16(10-22)19(23)24)14-7-5-4-6-13(14)3/h4-7,12,15-16H,8-11H2,1-3H3,(H,23,24)/t15-,16+/m0/s1
• InChIKey: YMPLUZCGZYCWPF-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5145621
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.81294346
• LogD (pH = 7.4): 0.60091543
• Log P: 0.8075642
• 摩尔折射率: 96.1794 cm^3
• 极化性: 36.45183 Å^3
• 极化表面积: 79.46 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: 1
• Log P: 3.35
• LOG S: -6.63
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6