N-[(4-phenyloxan-4-yl)methyl]-6-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 638446
• Molecular Formular: C29H36N2O3S
• Molecular Mass: 492.67274
• Monoisotopic Mass: 492.24466402
• SMILES: c1(C(=O)N2CCC3(C(C3)C(=O)NCC3(c4ccccc4)CCOCC3)CC2)scc2c1CCCC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1scc2c1CCCC2)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C29H36N2O3S/c32-26(30-20-29(12-16-34-17-13-29)22-7-2-1-3-8-22)24-18-28(24)10-14-31(15-11-28)27(33)25-23-9-5-4-6-21(23)19-35-25/h1-3,7-8,19,24H,4-6,9-18,20H2,(H,30,32)
• InChIKey: VGNATDUMCTYPCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-phenyloxan-4-yl)methyl]-6-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: N-[(4-phenyloxan-4-yl)methyl]-6-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-6-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.409387
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1831493
• LogD (pH = 7.4): 4.18315
• Log P: 4.18315
• Molar Refractivity: 139.4108 cm^3
• Polarizability: 53.392086 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.87
• LOG S: -6.29
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5