3-[3-(4-oxo-3,4-dihydroquinazolin-3-yl)propanoyl]-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase ID: 592730
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: c1(=O)n(cnc2c1cccc2)CCC(=O)N1CCC2(CC1)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CCN(CC2)C(=O)CCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C21H26N4O3/c26-18-5-7-21(8-11-22-18)9-13-24(14-10-21)19(27)6-12-25-15-23-17-4-2-1-3-16(17)20(25)28/h1-4,15H,5-14H2,(H,22,26)
• InChIKey: AAZRZOGXVYOUGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(4-oxo-3,4-dihydroquinazolin-3-yl)propanoyl]-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 3-[3-(4-oxoquinazolin-3-yl)propanoyl]-3,9-diazaspiro[5.6]dodecan-10-one
• Synonyms: 3-[3-(4-oxoquinazolin-3(4H)-yl)propanoyl]-3,9-diazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.658238
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.25094712
• LogD (pH = 7.4): 0.25332153
• Log P: 0.2533519
• Molar Refractivity: 107.2161 cm^3
• Polarizability: 39.909645 Å^3
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.12
• LOG S: -3.2
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 3