6-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 334710
• Molecular Formular: C26H30N2O4
• Molecular Mass: 434.5274
• Monoisotopic Mass: 434.22055745
• SMILES: C12(C(C1)C(=O)NCCCc1ccccc1)CCN(C(=O)C1Oc3c(OC1)cccc3)CC2
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)N1CCC2(CC1)CC2C(=O)NCCCc1ccccc1
• InChI: InChI=1S/C26H30N2O4/c29-24(27-14-6-9-19-7-2-1-3-8-19)20-17-26(20)12-15-28(16-13-26)25(30)23-18-31-21-10-4-5-11-22(21)32-23/h1-5,7-8,10-11,20,23H,6,9,12-18H2,(H,27,29)
• InChIKey: PACFRPREXDGSCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: 6-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: 6-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.688875
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8876145
• LogD (pH = 7.4): 2.8876126
• Log P: 2.887615
• Molar Refractivity: 120.7518 cm^3
• Polarizability: 47.29037 Å^3
• Polar Surface Area: 67.87 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: 2.63
• LOG S: -5.0
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6