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

• ChemBase编号: 523531
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: [C@@H]1([C@@H](CN(C1)c1ncc(c2nc(no2)C)cc1)c1ncccc1)C(=O)O
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccn1
• InChI: InChI=1S/C18H17N5O3/c1-11-21-17(26-22-11)12-5-6-16(20-8-12)23-9-13(14(10-23)18(24)25)15-4-2-3-7-19-15/h2-8,13-14H,9-10H2,1H3,(H,24,25)/t13-,14-/m1/s1
• InChIKey: JIUNSQDHWJFKHD-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9836597
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.97447634
• LogD (pH = 7.4): -0.67107564
• Log P: 1.2135341
• 摩尔折射率: 104.547 cm^3
• 极化性: 35.44697 Å^3
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.16
• LOG S: -1.06
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 4