(3S,4S)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 854684
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1c([nH]nc1C)C)c1ncccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccccn1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H22N4O3/c1-11-13(12(2)21-20-11)6-7-17(23)22-9-14(15(10-22)18(24)25)16-5-3-4-8-19-16/h3-5,8,14-15H,6-7,9-10H2,1-2H3,(H,20,21)(H,24,25)/t14-,15-/m1/s1
• InChIKey: JOQACIKKLYZIEW-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7667036
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2131237
• LogD (pH = 7.4): -2.6931553
• Log P: -0.47950664
• Molar Refractivity: 92.5725 cm^3
• Polarizability: 35.117073 Å^3
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.97
• LOG S: -1.23
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 5