7-[(3-methoxyphenyl)methyl]-2-(pent-4-enoyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 570067
• Molecular Formular: C21H28N2O3
• Molecular Mass: 356.45862
• Monoisotopic Mass: 356.20999277
• SMILES: C12(C(=O)N(Cc3cc(OC)ccc3)CCC2)CN(C(=O)CCC=C)CC1
• Canonical SMILES: C=CCCC(=O)N1CCC2(C1)CCCN(C2=O)Cc1cccc(c1)OC
• InChI: InChI=1S/C21H28N2O3/c1-3-4-9-19(24)23-13-11-21(16-23)10-6-12-22(20(21)25)15-17-7-5-8-18(14-17)26-2/h3,5,7-8,14H,1,4,6,9-13,15-16H2,2H3
• InChIKey: FWOFXDZDBVYRRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(3-methoxyphenyl)methyl]-2-(pent-4-enoyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-[(3-methoxyphenyl)methyl]-2-(pent-4-enoyl)-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-(3-methoxybenzyl)-2-(4-pentenoyl)-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2214594
• LogD (pH = 7.4): 2.2214599
• Log P: 2.2214599
• Molar Refractivity: 101.821 cm^3
• Polarizability: 39.341984 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.67
• LOG S: -2.9
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5