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

• ChemBase ID: 778379
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-[3-(1-methylpyrazol-4-yl)propanoyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7722175
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3293084
• LogD (pH = 7.4): -2.9052694
• Log P: -0.8059263
• Molar Refractivity: 98.5222 cm^3
• Polarizability: 33.35902 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.1
• LOG S: -1.52
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 5