3-[3-(dimethylamino)propyl]-8-(oxan-3-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 315491
• Molecular Formular: C17H31N3O3
• Molecular Mass: 325.44634
• Monoisotopic Mass: 325.23654187
• SMILES: C1(=O)N(CC2(O1)CCN(CC2)C1COCCC1)CCCN(C)C
• Canonical SMILES: CN(CCCN1CC2(OC1=O)CCN(CC2)C1CCCOC1)C
• InChI: InChI=1S/C17H31N3O3/c1-18(2)8-4-9-20-14-17(23-16(20)21)6-10-19(11-7-17)15-5-3-12-22-13-15/h15H,3-14H2,1-2H3
• InChIKey: RRIWSUGPOLZMTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(dimethylamino)propyl]-8-(oxan-3-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 3-[3-(dimethylamino)propyl]-8-(oxan-3-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 3-[3-(dimethylamino)propyl]-8-(tetrahydro-2H-pyran-3-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -5.9692726
• LogD (pH = 7.4): -2.8079228
• Log P: 0.31259814
• Molar Refractivity: 90.3938 cm^3
• Polarizability: 35.510597 Å^3
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.09
• LOG S: -1.5
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 5