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

• ChemBase编号: 697921
• 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)c1ncccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccccn1)CCc1c(C)noc1C
• InChI: InChI=1S/C18H21N3O4/c1-11-13(12(2)25-20-11)6-7-17(22)21-9-14(15(10-21)18(23)24)16-5-3-4-8-19-16/h3-5,8,14-15H,6-7,9-10H2,1-2H3,(H,23,24)/t14-,15-/m1/s1
• InChIKey: PQEKWLOIWUHMHI-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8720129
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8249237
• LogD (pH = 7.4): -2.4609752
• Log P: -0.13435546
• 摩尔折射率: 90.3271 cm^3
• 极化性: 34.324646 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: 0.73
• LOG S: -1.03
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 5