8-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 491834
• Molecular Formular: C20H32N4O3
• Molecular Mass: 376.49308
• Monoisotopic Mass: 376.2474409
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CCCn1c(ncc1)C)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)CCCn1ccnc1C)C
• InChI: InChI=1S/C20H32N4O3/c1-4-6-16(2)24-15-20(27-19(24)26)8-12-23(13-9-20)18(25)7-5-11-22-14-10-21-17(22)3/h10,14,16H,4-9,11-13,15H2,1-3H3
• InChIKey: VXSXZSRXJNFTOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-[4-(2-methylimidazol-1-yl)butanoyl]-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 3-(1-methylbutyl)-8-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.19838303
• LogD (pH = 7.4): 0.9662259
• Log P: 1.2112927
• Molar Refractivity: 103.0637 cm^3
• Polarizability: 40.049072 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.09
• LOG S: -3.73
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 7