7-{[3-(2-aminoethyl)phenyl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase ID: 865640
• Molecular Formular: C17H25N3O2
• Molecular Mass: 303.3993
• Monoisotopic Mass: 303.19467706
• SMILES: C1(=O)N(CC2(O1)CN(Cc1cc(ccc1)CCN)CCC2)C
• Canonical SMILES: NCCc1cccc(c1)CN1CCCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C17H25N3O2/c1-19-12-17(22-16(19)21)7-3-9-20(13-17)11-15-5-2-4-14(10-15)6-8-18/h2,4-5,10H,3,6-9,11-13,18H2,1H3
• InChIKey: IULXZPQOZJAGIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[3-(2-aminoethyl)phenyl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 7-{[3-(2-aminoethyl)phenyl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• Synonyms: 7-[3-(2-aminoethyl)benzyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.938398
• LogD (pH = 7.4): -1.4828497
• Log P: 1.4117105
• Molar Refractivity: 86.8748 cm^3
• Polarizability: 33.99893 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.12
• LOG S: -1.36
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 4