N-[2-(cyclohex-1-en-1-yl)ethyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 709099
• Molecular Formular: C25H34N2O3
• Molecular Mass: 410.54906
• Monoisotopic Mass: 410.25694296
• SMILES: C12(C(C1)C(=O)NCCC1=CCCCC1)CCN(Cc1cc3c(OCCO3)cc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1ccc2c(c1)OCCO2)NCCC1=CCCCC1
• InChI: InChI=1S/C25H34N2O3/c28-24(26-11-8-19-4-2-1-3-5-19)21-17-25(21)9-12-27(13-10-25)18-20-6-7-22-23(16-20)30-15-14-29-22/h4,6-7,16,21H,1-3,5,8-15,17-18H2,(H,26,28)
• InChIKey: OHYRPAMMOVFDQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(cyclohex-1-en-1-yl)ethyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: N-[2-(cyclohex-1-en-1-yl)ethyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: N-[2-(1-cyclohexen-1-yl)ethyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.831035
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.49383667
• LogD (pH = 7.4): 2.267888
• Log P: 3.1162782
• Molar Refractivity: 119.1534 cm^3
• Polarizability: 46.24634 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.7
• LOG S: -4.43
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6