1-{8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl}-4-(1H-imidazol-1-yl)butan-1-one

• ChemBase ID: 671445
• Molecular Formular: C23H32N4O
• Molecular Mass: 380.52638
• Monoisotopic Mass: 380.25761166
• SMILES: N1(C(=O)CCCn2cncc2)CC2(CN(Cc3ccccc3)CCC2)CCC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCCN(C2)Cc1ccccc1)CCCn1cncc1
• InChI: InChI=1S/C23H32N4O/c28-22(9-4-13-25-16-12-24-20-25)27-15-6-11-23(19-27)10-5-14-26(18-23)17-21-7-2-1-3-8-21/h1-3,7-8,12,16,20H,4-6,9-11,13-15,17-19H2
• InChIKey: KNWQXOONRIUOLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl}-4-(1H-imidazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-{8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl}-4-(imidazol-1-yl)butan-1-one
• Synonyms: 2-benzyl-8-[4-(1H-imidazol-1-yl)butanoyl]-2,8-diazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.304612
• LogD (pH = 7.4): 0.7432717
• Log P: 2.4393427
• Molar Refractivity: 113.0593 cm^3
• Polarizability: 43.80148 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.57
• LOG S: -4.17
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6