1,3-dimethyl-8-{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 328818
• Molecular Formular: C16H25N5O2
• Molecular Mass: 319.402
• Monoisotopic Mass: 319.20082507
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1n(cnc1)C(C)C)CC2)C)C
• Canonical SMILES: O=C1N(C)C(=O)C2(N1C)CCN(CC2)Cc1cncn1C(C)C
• InChI: InChI=1S/C16H25N5O2/c1-12(2)21-11-17-9-13(21)10-20-7-5-16(6-8-20)14(22)18(3)15(23)19(16)4/h9,11-12H,5-8,10H2,1-4H3
• InChIKey: DMZPQBUUSFAQAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-8-{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-[(3-isopropylimidazol-4-yl)methyl]-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-[(1-isopropyl-1H-imidazol-5-yl)methyl]-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.5592864
• LogD (pH = 7.4): -0.9199904
• Log P: -0.2248518
• Molar Refractivity: 87.8394 cm^3
• Polarizability: 33.513775 Å^3
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.6
• LOG S: -2.33
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 3