(3S,4R)-1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 607741
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCCn1nc(cc1C)C)c1cnccc1)C(=O)O
• Canonical SMILES: Cc1cc(n(n1)CCCC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1cccnc1)C
• InChI: InChI=1S/C19H24N4O3/c1-13-9-14(2)23(21-13)8-4-6-18(24)22-11-16(17(12-22)19(25)26)15-5-3-7-20-10-15/h3,5,7,9-10,16-17H,4,6,8,11-12H2,1-2H3,(H,25,26)/t16-,17+/m0/s1
• InChIKey: BFXOLRWKVGBWDG-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[4-(3,5-dimethylpyrazol-1-yl)butanoyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9633448
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0500704
• LogD (pH = 7.4): -2.6525254
• Log P: -0.72330827
• 摩尔折射率: 107.8938 cm^3
• 极化性: 36.951717 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.12
• LOG S: -1.46
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 6