9-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 539459
• Molecular Formular: C20H30N6O
• Molecular Mass: 370.4918
• Monoisotopic Mass: 370.24810961
• SMILES: c1(n(ccn1)CC)CN1CCC2(CN(C(=O)CC2)CCc2nc[nH]c2)CC1
• Canonical SMILES: CCn1ccnc1CN1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C20H30N6O/c1-2-25-12-8-22-18(25)14-24-10-6-20(7-11-24)5-3-19(27)26(15-20)9-4-17-13-21-16-23-17/h8,12-13,16H,2-7,9-11,14-15H2,1H3,(H,21,23)
• InChIKey: LDNNHHUCMXZFMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[(1-ethylimidazol-2-yl)methyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101819
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3638222
• LogD (pH = 7.4): -0.11326018
• Log P: 0.2588541
• Molar Refractivity: 105.4345 cm^3
• Polarizability: 40.530067 Å^3
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.66
• LOG S: -2.46
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 6