2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(1H-imidazol-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 852243
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: c1(CN2C(=O)CC3(C2)CCN(Cc2nc[nH]c2)CC3)c(onc1C)C
• Canonical SMILES: O=C1CC2(CN1Cc1c(C)noc1C)CCN(CC2)Cc1nc[nH]c1
• InChI: InChI=1S/C18H25N5O2/c1-13-16(14(2)25-21-13)10-23-11-18(7-17(23)24)3-5-22(6-4-18)9-15-8-19-12-20-15/h8,12H,3-7,9-11H2,1-2H3,(H,19,20)
• InChIKey: IZMUWOYOJGMRLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(1H-imidazol-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(1H-imidazol-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 2-[(3,5-dimethyl-4-isoxazolyl)methyl]-8-(1H-imidazol-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.908648
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1732912
• LogD (pH = 7.4): -0.6596845
• Log P: -0.26243088
• Molar Refractivity: 95.3902 cm^3
• Polarizability: 35.959724 Å^3
• Polar Surface Area: 78.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.22
• LOG S: -2.82
• Polar Surface Area: 78.26 Å^2
• Rotatable Bonds: 4