1-[4-(2-{2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethoxy)phenyl]propan-1-one

• ChemBase ID: 316653
• Molecular Formular: C19H26N2O3
• Molecular Mass: 330.42134
• Monoisotopic Mass: 330.1943427
• SMILES: N1(C(=O)COc2ccc(C(=O)CC)cc2)CC2(CC1)CNCCC2
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)N1CCC2(C1)CCCNC2
• InChI: InChI=1S/C19H26N2O3/c1-2-17(22)15-4-6-16(7-5-15)24-12-18(23)21-11-9-19(14-21)8-3-10-20-13-19/h4-7,20H,2-3,8-14H2,1H3
• InChIKey: WAYTWKKHMZGJOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-{2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethoxy)phenyl]propan-1-one
• IUPAC Traditional name: 1-[4-(2-{2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethoxy)phenyl]propan-1-one
• Synonyms: 1-{4-[2-(2,7-diazaspiro[4.5]dec-2-yl)-2-oxoethoxy]phenyl}propan-1-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.394957
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8674792
• LogD (pH = 7.4): -1.2526855
• Log P: 1.3568851
• Molar Refractivity: 92.738 cm^3
• Polarizability: 36.273426 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.74
• LOG S: -3.1
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5