4-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}butanamide

• ChemBase ID: 536662
• Molecular Formular: C21H33N3O
• Molecular Mass: 343.50622
• Monoisotopic Mass: 343.26236269
• SMILES: N1(CC(CC2(C1)CCN(CC2)CCCC(=O)N)c1ccccc1)CC
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)CCCC(=O)N)c1ccccc1
• InChI: InChI=1S/C21H33N3O/c1-2-23-16-19(18-7-4-3-5-8-18)15-21(17-23)10-13-24(14-11-21)12-6-9-20(22)25/h3-5,7-8,19H,2,6,9-17H2,1H3,(H2,22,25)
• InChIKey: SKOIANSQMWZXOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}butanamide
• IUPAC Traditional name: 4-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}butanamide
• Synonyms: 4-(2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.586851
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.658624
• LogD (pH = 7.4): -2.2735918
• Log P: 2.0789123
• Molar Refractivity: 104.2011 cm^3
• Polarizability: 40.698334 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.63
• LOG S: -3.95
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 6