4-({5-methanesulfonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)imidazolidin-2-one

• ChemBase ID: 398745
• Molecular Formular: C15H22N6O4S
• Molecular Mass: 382.43798
• Monoisotopic Mass: 382.14232421
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(C(=O)C1NC(=O)NC1)CC2
• Canonical SMILES: O=C1NCC(N1)C(=O)N1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C
• InChI: InChI=1S/C15H22N6O4S/c1-26(24,25)21-5-2-10-12(18-9-17-10)15(21)3-6-20(7-4-15)13(22)11-8-16-14(23)19-11/h9,11H,2-8H2,1H3,(H,17,18)(H2,16,19,23)
• InChIKey: QEJQBGGJTWLCDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({5-methanesulfonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)imidazolidin-2-one
• IUPAC Traditional name: 4-({5-methanesulfonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)imidazolidin-2-one
• Synonyms: 4-{[5-(methylsulfonyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]carbonyl}imidazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.200934
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.807075
• LogD (pH = 7.4): -3.3737206
• Log P: -3.362108
• Molar Refractivity: 92.1183 cm^3
• Polarizability: 36.11499 Å^3
• Polar Surface Area: 127.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.86
• LOG S: -1.71
• Polar Surface Area: 127.5 Å^2
• Rotatable Bonds: 1