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

• ChemBase ID: 765134
• Molecular Formular: C19H30N4O
• Molecular Mass: 330.4677
• Monoisotopic Mass: 330.2419616
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1nc(c[nH]1)C)CC2)C1CCCC1
• Canonical SMILES: O=C1CCC2(CN1C1CCCC1)CCN(CC2)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C19H30N4O/c1-15-12-20-17(21-15)13-22-10-8-19(9-11-22)7-6-18(24)23(14-19)16-4-2-3-5-16/h12,16H,2-11,13-14H2,1H3,(H,20,21)
• InChIKey: NGDZNMCONDLXHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.010602
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.54348856
• LogD (pH = 7.4): 0.97765183
• Log P: 1.2399544
• Molar Refractivity: 95.0493 cm^3
• Polarizability: 37.077515 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.03
• LOG S: -3.34
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3