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

• ChemBase编号: 577745
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1c(onc1C)C)c1ccncc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1)CCc1c(C)noc1C
• InChI: InChI=1S/C18H21N3O4/c1-11-14(12(2)25-20-11)3-4-17(22)21-9-15(16(10-21)18(23)24)13-5-7-19-8-6-13/h5-8,15-16H,3-4,9-10H2,1-2H3,(H,23,24)/t15-,16+/m0/s1
• InChIKey: NWLRJJRGEFJEQE-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 0.73
• LOG S: -1.03
• 极化表面积: 96.53 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 3.9909081
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.93426675
• LogD (pH = 7.4): -2.549366
• Log P: -0.6389773
• 摩尔折射率: 90.802 cm^3
• 极化性: 34.323887 Å^3
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 5