2-cyclopentyl-N-(3-methylphenyl)-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase ID: 549636
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Nc1cc(ccc1)C)CC2)C1CCCC1
• Canonical SMILES: Cc1cccc(c1)NC(=O)N1CCC2(CC1)CCC(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C22H31N3O2/c1-17-5-4-6-18(15-17)23-21(27)24-13-11-22(12-14-24)10-9-20(26)25(16-22)19-7-2-3-8-19/h4-6,15,19H,2-3,7-14,16H2,1H3,(H,23,27)
• InChIKey: CRUJHQTWFQLXCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopentyl-N-(3-methylphenyl)-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC Traditional name: 2-cyclopentyl-N-(3-methylphenyl)-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
• Synonyms: 2-cyclopentyl-N-(3-methylphenyl)-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.430212
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0774286
• LogD (pH = 7.4): 3.077429
• Log P: 3.0774293
• Molar Refractivity: 108.0076 cm^3
• Polarizability: 41.06981 Å^3
• Polar Surface Area: 52.65 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: 3.06
• LOG S: -4.51
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2