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

• ChemBase ID: 756243
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCn1ncc(c1)C)c1cnccc1)C(=O)O
• Canonical SMILES: Cc1cnn(c1)CCC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1cccnc1
• InChI: InChI=1S/C17H20N4O3/c1-12-7-19-21(9-12)6-4-16(22)20-10-14(15(11-20)17(23)24)13-3-2-5-18-8-13/h2-3,5,7-9,14-15H,4,6,10-11H2,1H3,(H,23,24)/t14-,15+/m0/s1
• InChIKey: UJUZBTGSVOHOEV-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7477314
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2271103
• LogD (pH = 7.4): -2.805455
• Log P: -0.62860477
• Molar Refractivity: 98.4388 cm^3
• Polarizability: 33.36351 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: 0.45
• LOG S: -0.68
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 5