(3S,4R)-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 778379
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1cn(nc1)C)c1ccncc1)C(=O)O
• Canonical SMILES: Cn1ncc(c1)CCC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1
• InChI: InChI=1S/C17H20N4O3/c1-20-9-12(8-19-20)2-3-16(22)21-10-14(15(11-21)17(23)24)13-4-6-18-7-5-13/h4-9,14-15H,2-3,10-11H2,1H3,(H,23,24)/t14-,15+/m0/s1
• InChIKey: GTGSFEJRAZZAFK-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7722175
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3293084
• LogD (pH = 7.4): -2.9052694
• Log P: -0.8059263
• 摩尔折射率: 98.5222 cm^3
• 极化性: 33.35902 Å^3
• 极化表面积: 88.32 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: 5
• 质子供体: 1
• Log P: -0.1
• LOG S: -1.52
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5