2-[2-({3-azaspiro[5.5]undecan-9-yl}amino)ethyl]-1,2-dihydrophthalazin-1-one

• ChemBase ID: 470493
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: c1(=O)n(ncc2c1cccc2)CCNC1CCC2(CC1)CCNCC2
• Canonical SMILES: O=c1n(CCNC2CCC3(CC2)CCNCC3)ncc2c1cccc2
• InChI: InChI=1S/C20H28N4O/c25-19-18-4-2-1-3-16(18)15-23-24(19)14-13-22-17-5-7-20(8-6-17)9-11-21-12-10-20/h1-4,15,17,21-22H,5-14H2
• InChIKey: JBJGBARENOQPPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({3-azaspiro[5.5]undecan-9-yl}amino)ethyl]-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 2-(2-{3-azaspiro[5.5]undecan-9-ylamino}ethyl)phthalazin-1-one
• Synonyms: 2-[2-(3-azaspiro[5.5]undec-9-ylamino)ethyl]phthalazin-1(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.3119574
• LogD (pH = 7.4): -2.7635527
• Log P: 2.095554
• Molar Refractivity: 101.0667 cm^3
• Polarizability: 38.68346 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.95
• LOG S: -3.35
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 4