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

• ChemBase ID: 708338
• Molecular Formular: C15H28N4O
• Molecular Mass: 280.40902
• Monoisotopic Mass: 280.22631154
• SMILES: C1(=O)N(CCNC2CCC3(CC2)CCNCC3)CCN1
• Canonical SMILES: O=C1NCCN1CCNC1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C15H28N4O/c20-14-18-10-12-19(14)11-9-17-13-1-3-15(4-2-13)5-7-16-8-6-15/h13,16-17H,1-12H2,(H,18,20)
• InChIKey: IZKSAFGKJHHOLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.133518
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -6.430788
• LogD (pH = 7.4): -5.2338433
• Log P: 0.017658487
• Molar Refractivity: 79.8562 cm^3
• Polarizability: 31.567768 Å^3
• Polar Surface Area: 56.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.93
• LOG S: -2.04
• Polar Surface Area: 56.4 Å^2
• Rotatable Bonds: 4