6-({2-oxo-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-yl}carbonyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 428347
• Molecular Formular: C17H16N4O4
• Molecular Mass: 340.33334
• Monoisotopic Mass: 340.11715501
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CCC2(C(=O)Nc3c2cccc3)CC1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N1CCC2(CC1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C17H16N4O4/c22-13-9-12(19-16(25)20-13)14(23)21-7-5-17(6-8-21)10-3-1-2-4-11(10)18-15(17)24/h1-4,9H,5-8H2,(H,18,24)(H2,19,20,22,25)
• InChIKey: ZZSKKTRBDXOUJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-({2-oxo-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-yl}carbonyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-({2-oxo-1H-spiro[indole-3,4'-piperidine]-1'-yl}carbonyl)-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 6-[(2-oxo-1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)carbonyl]pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.813883
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.3634789
• LogD (pH = 7.4): -0.37951037
• Log P: -0.36326998
• Molar Refractivity: 90.0874 cm^3
• Polarizability: 33.073746 Å^3
• Polar Surface Area: 107.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.03
• LOG S: -3.02
• Polar Surface Area: 115.13 Å^2
• Rotatable Bonds: 1