methyl 4-{2-oxo-1,2-dihydrospiro[indole-3,3'-piperidine]-1'-ylmethyl}-1H-pyrazole-3-carboxylate

• ChemBase ID: 544140
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: C12(C(=O)Nc3c1cccc3)CN(Cc1c(n[nH]c1)C(=O)OC)CCC2
• Canonical SMILES: COC(=O)c1n[nH]cc1CN1CCCC2(C1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C18H20N4O3/c1-25-16(23)15-12(9-19-21-15)10-22-8-4-7-18(11-22)13-5-2-3-6-14(13)20-17(18)24/h2-3,5-6,9H,4,7-8,10-11H2,1H3,(H,19,21)(H,20,24)
• InChIKey: WZTNVFVREKXMKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{2-oxo-1,2-dihydrospiro[indole-3,3'-piperidine]-1'-ylmethyl}-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: methyl 4-{2-oxo-1H-spiro[indole-3,3'-piperidine]-1'-ylmethyl}-1H-pyrazole-3-carboxylate
• Synonyms: methyl 4-[(2-oxo-1,2-dihydro-1'H-spiro[indole-3,3'-piperidin]-1'-yl)methyl]-1H-pyrazole-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.972939
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.45350027
• LogD (pH = 7.4): 1.2673941
• Log P: 1.7880464
• Molar Refractivity: 94.9846 cm^3
• Polarizability: 35.337204 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.32
• LOG S: -2.81
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 4