1-{2,7-diazaspiro[4.5]decan-7-yl}-2-methyl-2-(1H-pyrrol-1-yl)propan-1-one

• ChemBase ID: 860212
• Molecular Formular: C16H25N3O
• Molecular Mass: 275.3892
• Monoisotopic Mass: 275.19976244
• SMILES: C(=O)(N1CC2(CNCC2)CCC1)C(n1cccc1)(C)C
• Canonical SMILES: O=C(C(n1cccc1)(C)C)N1CCCC2(C1)CNCC2
• InChI: InChI=1S/C16H25N3O/c1-15(2,19-10-3-4-11-19)14(20)18-9-5-6-16(13-18)7-8-17-12-16/h3-4,10-11,17H,5-9,12-13H2,1-2H3
• InChIKey: MUUKSDXZZKEDMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6783267
• LogD (pH = 7.4): -1.5316213
• Log P: 1.5614634
• Molar Refractivity: 80.1078 cm^3
• Polarizability: 31.41048 Å^3
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.7
• LOG S: -2.66
• Polar Surface Area: 37.27 Å^2
• Rotatable Bonds: 2