8-(1H-imidazol-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 392947
• Molecular Formular: C12H18N4O
• Molecular Mass: 234.29752
• Monoisotopic Mass: 234.14806122
• SMILES: n1c(c[nH]c1)CN1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)Cc1c[nH]cn1
• InChI: InChI=1S/C12H18N4O/c17-11-5-12(8-14-11)1-3-16(4-2-12)7-10-6-13-9-15-10/h6,9H,1-5,7-8H2,(H,13,15)(H,14,17)
• InChIKey: ISERMYUZJUEGRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1H-imidazol-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-(1H-imidazol-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-(1H-imidazol-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.89609
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.889873
• LogD (pH = 7.4): -1.3507286
• Log P: -0.90605694
• Molar Refractivity: 64.6977 cm^3
• Polarizability: 25.000332 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -1.71
• LOG S: -0.76
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 2