9-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]-3-azaspiro[5.5]undecane

• ChemBase ID: 508376
• Molecular Formular: C20H31N3O2
• Molecular Mass: 345.47904
• Monoisotopic Mass: 345.24162725
• SMILES: C(=O)(c1cocc1)N1CCN(C2CCC3(CC2)CCNCC3)CCC1
• Canonical SMILES: O=C(c1ccoc1)N1CCCN(CC1)C1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C20H31N3O2/c24-19(17-4-15-25-16-17)23-12-1-11-22(13-14-23)18-2-5-20(6-3-18)7-9-21-10-8-20/h4,15-16,18,21H,1-3,5-14H2
• InChIKey: ABKUTENFXKVWSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]-3-azaspiro[5.5]undecane
• IUPAC Traditional name: 9-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]-3-azaspiro[5.5]undecane
• Synonyms: 9-[4-(3-furoyl)-1,4-diazepan-1-yl]-3-azaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.7307763
• LogD (pH = 7.4): -2.5704675
• Log P: 1.5649556
• Molar Refractivity: 99.6268 cm^3
• Polarizability: 38.51851 Å^3
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.21
• LOG S: -3.61
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 2