9-(2,5-dimethylfuran-3-carbonyl)-2-[3-(1H-imidazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 433771
• Molecular Formular: C22H30N4O3
• Molecular Mass: 398.4986
• Monoisotopic Mass: 398.23179084
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCCn3cncc3)CC2)c(oc(c1)C)C
• Canonical SMILES: Cc1cc(c(o1)C)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCCn1ccnc1
• InChI: InChI=1S/C22H30N4O3/c1-17-14-19(18(2)29-17)21(28)25-11-6-22(7-12-25)5-4-20(27)26(15-22)10-3-9-24-13-8-23-16-24/h8,13-14,16H,3-7,9-12,15H2,1-2H3
• InChIKey: LAEAGOZPMUUCKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2,5-dimethylfuran-3-carbonyl)-2-[3-(1H-imidazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(2,5-dimethylfuran-3-carbonyl)-2-[3-(imidazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(2,5-dimethyl-3-furoyl)-2-[3-(1H-imidazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.12920003
• LogD (pH = 7.4): 0.5933712
• Log P: 0.6620364
• Molar Refractivity: 111.7106 cm^3
• Polarizability: 41.84985 Å^3
• Polar Surface Area: 71.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.46
• LOG S: -3.35
• Polar Surface Area: 71.58 Å^2
• Rotatable Bonds: 5