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

• ChemBase编号: 706634
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1nc(oc1)C)c1ccncc1)C(=O)O
• Canonical SMILES: Cc1occ(n1)CN1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1
• InChI: InChI=1S/C15H17N3O3/c1-10-17-12(9-21-10)6-18-7-13(14(8-18)15(19)20)11-2-4-16-5-3-11/h2-5,9,13-14H,6-8H2,1H3,(H,19,20)/t13-,14+/m0/s1
• InChIKey: UBIIDYOATIWDBQ-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2306905
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6136692
• LogD (pH = 7.4): -2.6533704
• Log P: -2.59012
• 摩尔折射率: 75.2652 cm^3
• 极化性: 29.159315 Å^3
• 极化表面积: 79.46 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: 6
• 质子供体: 1
• Log P: -0.48
• LOG S: -1.66
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 4