8-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase ID: 851652
• Molecular Formular: C18H30N4O2
• Molecular Mass: 334.4564
• Monoisotopic Mass: 334.23687622
• SMILES: N1(C(C(=O)NCc2onc(c2)C)CC2(C1)CCN(CC2)C)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)NCc1onc(c1)C)CCN(CC2)C
• InChI: InChI=1S/C18H30N4O2/c1-4-7-22-13-18(5-8-21(3)9-6-18)11-16(22)17(23)19-12-15-10-14(2)20-24-15/h10,16H,4-9,11-13H2,1-3H3,(H,19,23)
• InChIKey: MQFLBUUQTBCYBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC Traditional name: 8-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• Synonyms: 8-methyl-N-[(3-methyl-5-isoxazolyl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.19
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 0.65

JChem

• Molar Refractivity: 95.2687 cm^3
• Polarizability: 36.660213 Å^3
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.285636
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -5.4079523
• LogD (pH = 7.4): -2.7305524
• Log P: 0.7084375