(3S,4R)-1-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 574102
• 分子式: C16H16ClN3O4
• 平均质量: 349.76894
• 单一同位素质量: 349.08293369
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1cc(no1)Cl)c1ccncc1)C(=O)O
• Canonical SMILES: Clc1noc(c1)CCC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1
• InChI: InChI=1S/C16H16ClN3O4/c17-14-7-11(24-19-14)1-2-15(21)20-8-12(13(9-20)16(22)23)10-3-5-18-6-4-10/h3-7,12-13H,1-2,8-9H2,(H,22,23)/t12-,13+/m0/s1
• InChIKey: NJBGWDRBEVOZFM-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9515033
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.69989026
• LogD (pH = 7.4): -2.3087683
• Log P: -0.40272322
• 摩尔折射率: 86.9584 cm^3
• 极化性: 32.839493 Å^3
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.41
• LOG S: -0.8
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 5