1-{9-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl}-2-ethoxyethan-1-one

• ChemBase ID: 791501
• Molecular Formular: C20H33N3O4
• Molecular Mass: 379.49372
• Monoisotopic Mass: 379.24710655
• SMILES: c1(c(onc1C)C)CN1CCC2(C(CN(C(=O)COCC)CC2)CO)CC1
• Canonical SMILES: CCOCC(=O)N1CCC2(C(C1)CO)CCN(CC2)Cc1c(C)noc1C
• InChI: InChI=1S/C20H33N3O4/c1-4-26-14-19(25)23-10-7-20(17(11-23)13-24)5-8-22(9-6-20)12-18-15(2)21-27-16(18)3/h17,24H,4-14H2,1-3H3
• InChIKey: ZAEFDHBJIIWIOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{9-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl}-2-ethoxyethan-1-one
• IUPAC Traditional name: 1-{9-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl}-2-ethoxyethanone
• Synonyms: [9-[(3,5-dimethylisoxazol-4-yl)methyl]-3-(ethoxyacetyl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4128895
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.3800838
• LogD (pH = 7.4): -1.6857842
• Log P: -0.32991278
• Molar Refractivity: 105.2492 cm^3
• Polarizability: 40.081833 Å^3
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.12
• LOG S: -3.38
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 6