2-methyl-N-{[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}propanamide

• ChemBase ID: 466204
• Molecular Formular: C22H34N2O2
• Molecular Mass: 358.51756
• Monoisotopic Mass: 358.26202834
• SMILES: C(=O)(NCC1OC2(CCN(CC2)CCCc2ccccc2)CC1)C(C)C
• Canonical SMILES: O=C(C(C)C)NCC1CCC2(O1)CCN(CC2)CCCc1ccccc1
• InChI: InChI=1S/C22H34N2O2/c1-18(2)21(25)23-17-20-10-11-22(26-20)12-15-24(16-13-22)14-6-9-19-7-4-3-5-8-19/h3-5,7-8,18,20H,6,9-17H2,1-2H3,(H,23,25)
• InChIKey: QIHZDRVQCBRZAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-{[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}propanamide
• IUPAC Traditional name: 2-methyl-N-{[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}propanamide
• Synonyms: 2-methyl-N-{[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.903827
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.14463757
• LogD (pH = 7.4): 1.0601933
• Log P: 3.2637768
• Molar Refractivity: 106.128 cm^3
• Polarizability: 41.69436 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.93
• LOG S: -4.93
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6