N-(2H-1,3-benzodioxol-5-yl)-6-[2-(cyclohex-1-en-1-yl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 416773
• Molecular Formular: C23H28N2O4
• Molecular Mass: 396.47942
• Monoisotopic Mass: 396.20490739
• SMILES: C12(C(C1)C(=O)Nc1cc3c(OCO3)cc1)CCN(C(=O)CC1=CCCCC1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)CC1=CCCCC1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H28N2O4/c26-21(12-16-4-2-1-3-5-16)25-10-8-23(9-11-25)14-18(23)22(27)24-17-6-7-19-20(13-17)29-15-28-19/h4,6-7,13,18H,1-3,5,8-12,14-15H2,(H,24,27)
• InChIKey: IHHKKNJVKOGWJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-6-[2-(cyclohex-1-en-1-yl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-6-[2-(cyclohex-1-en-1-yl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: N-1,3-benzodioxol-5-yl-6-(1-cyclohexen-1-ylacetyl)-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.031412
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5675738
• LogD (pH = 7.4): 2.5675743
• Log P: 2.5675743
• Molar Refractivity: 110.5342 cm^3
• Polarizability: 42.247017 Å^3
• Polar Surface Area: 67.87 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: 2.14
• LOG S: -4.88
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4