8-{[3-(2-aminoethyl)phenyl]methyl}-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 654948
• Molecular Formular: C21H33N3O2
• Molecular Mass: 359.50562
• Monoisotopic Mass: 359.25727731
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1cc(ccc1)CCN)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)Cc1cccc(c1)CCN)C
• InChI: InChI=1S/C21H33N3O2/c1-3-5-17(2)24-16-21(26-20(24)25)9-12-23(13-10-21)15-19-7-4-6-18(14-19)8-11-22/h4,6-7,14,17H,3,5,8-13,15-16,22H2,1-2H3
• InChIKey: XJWWZVGDDVKPEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[3-(2-aminoethyl)phenyl]methyl}-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-{[3-(2-aminoethyl)phenyl]methyl}-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 8-[3-(2-aminoethyl)benzyl]-3-(1-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.2729309
• LogD (pH = 7.4): -0.83218586
• Log P: 2.6947815
• Molar Refractivity: 105.388 cm^3
• Polarizability: 41.370113 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.17
• LOG S: -3.52
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 7