N-({8-benzyl-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide

• ChemBase ID: 369615
• Molecular Formular: C27H32N4O3
• Molecular Mass: 460.56798
• Monoisotopic Mass: 460.2474409
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(C(=O)NCC1OC2(CCN(Cc3ccccc3)CC2)CC1)C
• Canonical SMILES: O=C(C(c1n[nH]c(=O)c2c1cccc2)C)NCC1CCC2(O1)CCN(CC2)Cc1ccccc1
• InChI: InChI=1S/C27H32N4O3/c1-19(24-22-9-5-6-10-23(22)26(33)30-29-24)25(32)28-17-21-11-12-27(34-21)13-15-31(16-14-27)18-20-7-3-2-4-8-20/h2-10,19,21H,11-18H2,1H3,(H,28,32)(H,30,33)
• InChIKey: AYIBRKSMBFRERF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({8-benzyl-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)propanamide
• IUPAC Traditional name: N-({8-benzyl-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-(4-oxo-3H-phthalazin-1-yl)propanamide
• Synonyms: N-[(8-benzyl-1-oxa-8-azaspiro[4.5]dec-2-yl)methyl]-2-(4-oxo-3,4-dihydro-1-phthalazinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.045336
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.23203957
• LogD (pH = 7.4): 1.478435
• Log P: 2.7806194
• Molar Refractivity: 131.8418 cm^3
• Polarizability: 50.48859 Å^3
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.39
• LOG S: -5.48
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 6