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

• ChemBase ID: 508763
• Molecular Formular: C16H23N3O3
• Molecular Mass: 305.37212
• Monoisotopic Mass: 305.17394161
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1c([nH]nc1C)C)C1CC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H23N3O3/c1-9-12(10(2)18-17-9)5-6-15(20)19-7-13(11-3-4-11)14(8-19)16(21)22/h11,13-14H,3-8H2,1-2H3,(H,17,18)(H,21,22)/t13-,14+/m0/s1
• InChIKey: COABYALZDMXVJU-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0168147
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8632752
• LogD (pH = 7.4): -2.4666188
• Log P: 0.29625368
• Molar Refractivity: 82.4567 cm^3
• Polarizability: 31.230064 Å^3
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.43
• LOG S: -2.65
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 5