N-(2H-1,3-benzodioxol-5-yl)-6-(cyclopent-1-ene-1-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 336410
• Molecular Formular: C21H24N2O4
• Molecular Mass: 368.42626
• Monoisotopic Mass: 368.17360726
• SMILES: C12(C(C1)C(=O)Nc1cc3c(OCO3)cc1)CCN(C(=O)C1=CCCC1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)C1=CCCC1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H24N2O4/c24-19(22-15-5-6-17-18(11-15)27-13-26-17)16-12-21(16)7-9-23(10-8-21)20(25)14-3-1-2-4-14/h3,5-6,11,16H,1-2,4,7-10,12-13H2,(H,22,24)
• InChIKey: HRVJQBFQOWEXPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-6-(cyclopent-1-ene-1-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-6-(cyclopent-1-ene-1-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: N-1,3-benzodioxol-5-yl-6-(1-cyclopenten-1-ylcarbonyl)-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.031412
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1903696
• LogD (pH = 7.4): 2.1903713
• Log P: 2.1903713
• Molar Refractivity: 101.384 cm^3
• Polarizability: 38.57305 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.07
• LOG S: -4.67
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 3