2-(3-oxo-9-{[4-(propan-2-yl)phenyl]methyl}-2,9-diazaspiro[5.5]undecan-2-yl)acetamide

• ChemBase ID: 852121
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1ccc(cc1)C(C)C)CC2)CC(=O)N
• Canonical SMILES: NC(=O)CN1CC2(CCN(CC2)Cc2ccc(cc2)C(C)C)CCC1=O
• InChI: InChI=1S/C21H31N3O2/c1-16(2)18-5-3-17(4-6-18)13-23-11-9-21(10-12-23)8-7-20(26)24(15-21)14-19(22)25/h3-6,16H,7-15H2,1-2H3,(H2,22,25)
• InChIKey: ASBFASSONAJVEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-oxo-9-{[4-(propan-2-yl)phenyl]methyl}-2,9-diazaspiro[5.5]undecan-2-yl)acetamide
• IUPAC Traditional name: 2-{9-[(4-isopropylphenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetamide
• Synonyms: 2-[9-(4-isopropylbenzyl)-3-oxo-2,9-diazaspiro[5.5]undec-2-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.135427
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5332234
• LogD (pH = 7.4): 0.010243296
• Log P: 1.7152358
• Molar Refractivity: 103.8604 cm^3
• Polarizability: 40.355614 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.14
• LOG S: -3.63
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 5