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

• ChemBase编号: 677245
• 分子式: C15H16N4O4
• 平均质量: 316.31194
• 单一同位素质量: 316.11715501
• SMILES: N1(C(=O)Cc2nonc2C)C[C@H]([C@@H](C1)c1ccncc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1)Cc1nonc1C
• InChI: InChI=1S/C15H16N4O4/c1-9-13(18-23-17-9)6-14(20)19-7-11(12(8-19)15(21)22)10-2-4-16-5-3-10/h2-5,11-12H,6-8H2,1H3,(H,21,22)/t11-,12+/m0/s1
• InChIKey: RKQMQBXMVDXZOW-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.001513
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9595225
• LogD (pH = 7.4): -3.5769863
• Log P: -1.6647077
• 摩尔折射率: 79.6079 cm^3
• 极化性: 29.924007 Å^3
• 极化表面积: 109.42 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: -0.57
• LOG S: -1.03
• 极化表面积: 109.42 Å^2
• 可自由旋转的化学键: 4