2-[2-(azepan-1-yl)-2-oxoethyl]-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 571449
• Molecular Formular: C21H35N3O2
• Molecular Mass: 361.5215
• Monoisotopic Mass: 361.27292738
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(CC(=O)N2CCCCCC2)CC1
• Canonical SMILES: O=C(N1CCCCCC1)CN1CCC2(C1)CCCN(C2=O)CC1CCC1
• InChI: InChI=1S/C21H35N3O2/c25-19(23-11-3-1-2-4-12-23)16-22-14-10-21(17-22)9-6-13-24(20(21)26)15-18-7-5-8-18/h18H,1-17H2
• InChIKey: UADRXGUCBQGDTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(azepan-1-yl)-2-oxoethyl]-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-[2-(azepan-1-yl)-2-oxoethyl]-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-(2-azepan-1-yl-2-oxoethyl)-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Polarizability: 40.43592 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1032122
• LogD (pH = 7.4): 0.64624774
• Log P: 1.780552
• Molar Refractivity: 103.5872 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 3.24
• LOG S: -4.6