methyl 1-(3-methylbutoxy)-2-oxo-8-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase ID: 340106
• Molecular Formular: C21H31N3O4
• Molecular Mass: 389.48854
• Monoisotopic Mass: 389.23145649
• SMILES: C12(C(CC(=O)N1OCCC(C)C)C(=O)OC)CCN(CC2)Cc1ccncc1
• Canonical SMILES: COC(=O)C1CC(=O)N(C21CCN(CC2)Cc1ccncc1)OCCC(C)C
• InChI: InChI=1S/C21H31N3O4/c1-16(2)6-13-28-24-19(25)14-18(20(26)27-3)21(24)7-11-23(12-8-21)15-17-4-9-22-10-5-17/h4-5,9-10,16,18H,6-8,11-15H2,1-3H3
• InChIKey: ARPFKHWEBCQEBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(3-methylbutoxy)-2-oxo-8-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC Traditional name: methyl 1-(3-methylbutoxy)-2-oxo-8-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate
• Synonyms: methyl 1-(3-methylbutoxy)-2-oxo-8-(4-pyridinylmethyl)-1,8-diazaspiro[4.5]decane-4-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.86857
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.0221177
• LogD (pH = 7.4): 0.7367572
• Log P: 1.3880093
• Molar Refractivity: 105.5784 cm^3
• Polarizability: 41.643124 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.62
• LOG S: -2.12
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 8