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

• ChemBase编号: 600955
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: c1(c(onc1C)C)CN1C[C@H]([C@@H](C1)c1ncccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccn1)Cc1c(C)noc1C
• InChI: InChI=1S/C16H19N3O3/c1-10-12(11(2)22-18-10)7-19-8-13(14(9-19)16(20)21)15-5-3-4-6-17-15/h3-6,13-14H,7-9H2,1-2H3,(H,20,21)/t13-,14-/m1/s1
• InChIKey: UZGKQDGPJWZDRO-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4497566
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8483585
• LogD (pH = 7.4): -1.8547552
• Log P: -1.8463763
• 摩尔折射率: 81.3456 cm^3
• 极化性: 30.918509 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: 0.35
• LOG S: -2.47
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 4