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

• ChemBase ID: 323664
• 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)c1ccncc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccncc1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H22N4O3/c1-11-14(12(2)21-20-11)3-4-17(23)22-9-15(16(10-22)18(24)25)13-5-7-19-8-6-13/h5-8,15-16H,3-4,9-10H2,1-2H3,(H,20,21)(H,24,25)/t15-,16+/m0/s1
• InChIKey: WNIPNWIEDSJRBG-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8304918
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1782577
• LogD (pH = 7.4): -2.731719
• Log P: -0.8810523
• Molar Refractivity: 93.0474 cm^3
• Polarizability: 35.116306 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