1-{2,7-diazaspiro[4.5]decan-7-yl}-3-(3,4-dimethoxyphenyl)propan-1-one

• ChemBase ID: 644416
• Molecular Formular: C19H28N2O3
• Molecular Mass: 332.43722
• Monoisotopic Mass: 332.20999277
• SMILES: N1(C(=O)CCc2cc(c(cc2)OC)OC)CC2(CNCC2)CCC1
• Canonical SMILES: COc1cc(CCC(=O)N2CCCC3(C2)CNCC3)ccc1OC
• InChI: InChI=1S/C19H28N2O3/c1-23-16-6-4-15(12-17(16)24-2)5-7-18(22)21-11-3-8-19(14-21)9-10-20-13-19/h4,6,12,20H,3,5,7-11,13-14H2,1-2H3
• InChIKey: ZECZXUJOXLEFGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2,7-diazaspiro[4.5]decan-7-yl}-3-(3,4-dimethoxyphenyl)propan-1-one
• IUPAC Traditional name: 1-{2,7-diazaspiro[4.5]decan-7-yl}-3-(3,4-dimethoxyphenyl)propan-1-one
• Synonyms: 7-[3-(3,4-dimethoxyphenyl)propanoyl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6944263
• LogD (pH = 7.4): -1.5477207
• Log P: 1.5453641
• Molar Refractivity: 93.9955 cm^3
• Polarizability: 36.89738 Å^3
• Polar Surface Area: 50.8 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: 2.05
• LOG S: -3.38
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5