3-phenyl-8-[1-(propan-2-yl)-1H-pyrrole-2-carbonyl]-1,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 691247
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: c1(n(ccc1)C(C)C)C(=O)N1CCC2(NC(=O)C(C2)c2ccccc2)CC1
• Canonical SMILES: CC(n1cccc1C(=O)N1CCC2(CC1)CC(C(=O)N2)c1ccccc1)C
• InChI: InChI=1S/C22H27N3O2/c1-16(2)25-12-6-9-19(25)21(27)24-13-10-22(11-14-24)15-18(20(26)23-22)17-7-4-3-5-8-17/h3-9,12,16,18H,10-11,13-15H2,1-2H3,(H,23,26)
• InChIKey: BPJOVXKTQFVTDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-8-[1-(propan-2-yl)-1H-pyrrole-2-carbonyl]-1,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-(1-isopropylpyrrole-2-carbonyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• Synonyms: 8-[(1-isopropyl-1H-pyrrol-2-yl)carbonyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.262246
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1257687
• LogD (pH = 7.4): 2.125769
• Log P: 2.125769
• Molar Refractivity: 105.9102 cm^3
• Polarizability: 40.390926 Å^3
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 0.44
• LOG S: -2.24
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 3