6-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-N-[(4-phenyloxan-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 605071
• Molecular Formular: C29H34N2O5
• Molecular Mass: 490.59066
• Monoisotopic Mass: 490.2467722
• SMILES: C12(C(C1)C(=O)NCC1(c3ccccc3)CCOCC1)CCN(C(=O)Cc1cc3c(OCO3)cc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)Cc1ccc2c(c1)OCO2)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C29H34N2O5/c32-26(17-21-6-7-24-25(16-21)36-20-35-24)31-12-8-28(9-13-31)18-23(28)27(33)30-19-29(10-14-34-15-11-29)22-4-2-1-3-5-22/h1-7,16,23H,8-15,17-20H2,(H,30,33)
• InChIKey: RFSBLLCHXIIAHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-N-[(4-phenyloxan-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: 6-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-N-[(4-phenyloxan-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: 6-(1,3-benzodioxol-5-ylacetyl)-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.635667
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4214125
• LogD (pH = 7.4): 2.4214132
• Log P: 2.4214132
• Molar Refractivity: 134.857 cm^3
• Polarizability: 52.77857 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.03
• LOG S: -4.11
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 6