1'-[3-(1H-imidazol-4-yl)-2-(1H-pyrrol-1-yl)propanoyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase ID: 607974
• Molecular Formular: C22H23N5O2
• Molecular Mass: 389.45032
• Monoisotopic Mass: 389.185175
• SMILES: C12(C(=O)Nc3c1cccc3)CCN(C(=O)C(n1cccc1)Cc1nc[nH]c1)CC2
• Canonical SMILES: O=C(C(n1cccc1)Cc1c[nH]cn1)N1CCC2(CC1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C22H23N5O2/c28-20(19(26-9-3-4-10-26)13-16-14-23-15-24-16)27-11-7-22(8-12-27)17-5-1-2-6-18(17)25-21(22)29/h1-6,9-10,14-15,19H,7-8,11-13H2,(H,23,24)(H,25,29)
• InChIKey: JEBDKZMSXHVILC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-[3-(1H-imidazol-4-yl)-2-(1H-pyrrol-1-yl)propanoyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC Traditional name: 1'-[3-(1H-imidazol-4-yl)-2-(pyrrol-1-yl)propanoyl]-1H-spiro[indole-3,4'-piperidine]-2-one
• Synonyms: 1'-[3-(1H-imidazol-4-yl)-2-(1H-pyrrol-1-yl)propanoyl]spiro[indole-3,4'-piperidin]-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.854821
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9759536
• LogD (pH = 7.4): 1.7060134
• Log P: 1.7556279
• Molar Refractivity: 110.1008 cm^3
• Polarizability: 41.559776 Å^3
• Polar Surface Area: 83.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.63
• LOG S: -3.43
• Polar Surface Area: 83.02 Å^2
• Rotatable Bonds: 4