4-[7-(2-phenylethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-1,2-dihydrophthalazin-1-one

• ChemBase ID: 469083
• Molecular Formular: C25H28N4O2
• Molecular Mass: 416.51542
• Monoisotopic Mass: 416.22122616
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)N1CC2(CN(CCc3ccccc3)CCC2)CC1
• Canonical SMILES: O=C(c1n[nH]c(=O)c2c1cccc2)N1CCC2(C1)CCCN(C2)CCc1ccccc1
• InChI: InChI=1S/C25H28N4O2/c30-23-21-10-5-4-9-20(21)22(26-27-23)24(31)29-16-13-25(18-29)12-6-14-28(17-25)15-11-19-7-2-1-3-8-19/h1-5,7-10H,6,11-18H2,(H,27,30)
• InChIKey: RBPFUFGMFQNLQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[7-(2-phenylethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 4-[7-(2-phenylethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-2H-phthalazin-1-one
• Synonyms: 4-{[7-(2-phenylethyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}-1(2H)-phthalazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.821835
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.31686324
• LogD (pH = 7.4): 1.134091
• Log P: 2.8679595
• Molar Refractivity: 121.556 cm^3
• Polarizability: 46.03292 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.43
• LOG S: -4.72
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4