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

• ChemBase编号: 785063
• 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)c1ccncc1)C(=O)O
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)N1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1
• InChI: InChI=1S/C18H17N5O3/c1-11-21-17(26-22-11)13-2-3-16(20-8-13)23-9-14(15(10-23)18(24)25)12-4-6-19-7-5-12/h2-8,14-15H,9-10H2,1H3,(H,24,25)/t14-,15+/m0/s1
• InChIKey: LFWQLYOPOKOCNU-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1354847
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.7449345
• LogD (pH = 7.4): -0.8364695
• Log P: 0.8824659
• 摩尔折射率: 105.0219 cm^3
• 极化性: 35.44621 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