(3S,4S)-4-propyl-1-[4-(1H-pyrazol-4-yl)butanoyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 830455
• Molecular Formular: C15H23N3O3
• Molecular Mass: 293.36142
• Monoisotopic Mass: 293.17394161
• SMILES: N1(C[C@@H](C(=O)O)[C@@H](C1)CCC)C(=O)CCCc1c[nH]nc1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCCc1cn[nH]c1
• InChI: InChI=1S/C15H23N3O3/c1-2-4-12-9-18(10-13(12)15(20)21)14(19)6-3-5-11-7-16-17-8-11/h7-8,12-13H,2-6,9-10H2,1H3,(H,16,17)(H,20,21)/t12-,13-/m1/s1
• InChIKey: ANYIZKOMMLNVRK-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-propyl-1-[4-(1H-pyrazol-4-yl)butanoyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-propyl-1-[4-(1H-pyrazol-4-yl)butanoyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-propyl-1-[4-(1H-pyrazol-4-yl)butanoyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.3439145
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.29530212
• LogD (pH = 7.4): -1.4506204
• Log P: 1.4832846
• Molar Refractivity: 79.1711 cm^3
• Polarizability: 30.267183 Å^3
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.6
• LOG S: -2.71
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 7