N-[2,5-dimethyl-3-({3-oxo-2,8-diazaspiro[4.5]decan-8-yl}methyl)-1H-pyrrol-1-yl]acetamide

• ChemBase ID: 340686
• Molecular Formular: C17H26N4O2
• Molecular Mass: 318.41394
• Monoisotopic Mass: 318.20557609
• SMILES: n1(c(c(cc1C)CN1CCC2(CC(=O)NC2)CC1)C)NC(=O)C
• Canonical SMILES: CC(=O)Nn1c(C)cc(c1C)CN1CCC2(CC1)CNC(=O)C2
• InChI: InChI=1S/C17H26N4O2/c1-12-8-15(13(2)21(12)19-14(3)22)10-20-6-4-17(5-7-20)9-16(23)18-11-17/h8H,4-7,9-11H2,1-3H3,(H,18,23)(H,19,22)
• InChIKey: DEOYUUSNKDTANQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2,5-dimethyl-3-({3-oxo-2,8-diazaspiro[4.5]decan-8-yl}methyl)-1H-pyrrol-1-yl]acetamide
• IUPAC Traditional name: N-[2,5-dimethyl-3-({3-oxo-2,8-diazaspiro[4.5]decan-8-yl}methyl)pyrrol-1-yl]acetamide
• Synonyms: N-{2,5-dimethyl-3-[(3-oxo-2,8-diazaspiro[4.5]dec-8-yl)methyl]-1H-pyrrol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.750393
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.7303073
• LogD (pH = 7.4): -2.0518956
• Log P: -0.6486247
• Molar Refractivity: 91.5999 cm^3
• Polarizability: 34.303337 Å^3
• Polar Surface Area: 66.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.5
• LOG S: -1.95
• Polar Surface Area: 66.37 Å^2
• Rotatable Bonds: 3