(3S,4S)-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 496622
• 分子式: C13H21N3O3
• 平均质量: 267.32414
• 单一同位素质量: 267.15829155
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1nc(no1)CC)C(C)C)C(=O)O
• Canonical SMILES: CCc1noc(n1)CN1C[C@H]([C@@H](C1)C(C)C)C(=O)O
• InChI: InChI=1S/C13H21N3O3/c1-4-11-14-12(19-15-11)7-16-5-9(8(2)3)10(6-16)13(17)18/h8-10H,4-7H2,1-3H3,(H,17,18)/t9-,10+/m0/s1
• InChIKey: BLGJXELPXRPFLK-VHSXEESVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.403006
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9595789
• LogD (pH = 7.4): -1.0137346
• Log P: -0.95938605
• 摩尔折射率: 71.0432 cm^3
• 极化性: 26.985958 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: 1.69
• LOG S: -4.66
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 5