8-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 847186
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: c1(cn(c(c1)CN1CCC2(NC(=O)C(C2)c2ccccc2)CC1)C)C(=O)C
• Canonical SMILES: O=C1NC2(CC1c1ccccc1)CCN(CC2)Cc1cc(cn1C)C(=O)C
• InChI: InChI=1S/C22H27N3O2/c1-16(26)18-12-19(24(2)14-18)15-25-10-8-22(9-11-25)13-20(21(27)23-22)17-6-4-3-5-7-17/h3-7,12,14,20H,8-11,13,15H2,1-2H3,(H,23,27)
• InChIKey: MOYAUXXLZJQMPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• Synonyms: 8-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.112497
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.21158521
• LogD (pH = 7.4): 1.3145547
• Log P: 1.5534377
• Molar Refractivity: 106.8165 cm^3
• Polarizability: 40.977615 Å^3
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.69
• LOG S: -2.45
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 4