2-(1,3-dihydroxypropan-2-yl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 518056
• Molecular Formular: C12H22N2O3
• Molecular Mass: 242.31468
• Monoisotopic Mass: 242.16304257
• SMILES: C12(C(=O)N(CCC2)C)CN(C(CO)CO)CC1
• Canonical SMILES: OCC(N1CCC2(C1)CCCN(C2=O)C)CO
• InChI: InChI=1S/C12H22N2O3/c1-13-5-2-3-12(11(13)17)4-6-14(9-12)10(7-15)8-16/h10,15-16H,2-9H2,1H3
• InChIKey: XURBXFDMGOZZBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-dihydroxypropan-2-yl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-(1,3-dihydroxypropan-2-yl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-[2-hydroxy-1-(hydroxymethyl)ethyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.737982
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.5560465
• LogD (pH = 7.4): -3.2489421
• Log P: -1.1783584
• Molar Refractivity: 64.8558 cm^3
• Polarizability: 25.381256 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.29
• LOG S: -2.53
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 3