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

• ChemBase ID: 483201
• Molecular Formular: C19H28N4O4
• Molecular Mass: 376.45002
• Monoisotopic Mass: 376.2110554
• SMILES: [C@@H]1(C(=O)N2CCCC2)CN(C(=O)CCc2c([nH]nc2C)C)C[C@H](C1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H](C1)C(=O)N1CCCC1)C(=O)CCc1c(C)[nH]nc1C
• InChI: InChI=1S/C19H28N4O4/c1-12-16(13(2)21-20-12)5-6-17(24)23-10-14(9-15(11-23)19(26)27)18(25)22-7-3-4-8-22/h14-15H,3-11H2,1-2H3,(H,20,21)(H,26,27)/t14-,15-/m0/s1
• InChIKey: IOCADZXCACXBEQ-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.066364
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.564944
• LogD (pH = 7.4): -3.19582
• Log P: -0.43254012
• Molar Refractivity: 100.4812 cm^3
• Polarizability: 37.997814 Å^3
• Polar Surface Area: 106.6 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: 0.79
• LOG S: -2.62
• Polar Surface Area: 106.6 Å^2
• Rotatable Bonds: 5