6-(3-phenyl-1H-pyrazole-5-carbonyl)-N-[(4-phenyloxan-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 416099
• Molecular Formular: C30H34N4O3
• Molecular Mass: 498.61596
• Monoisotopic Mass: 498.26309097
• SMILES: c1(cc(n[nH]1)c1ccccc1)C(=O)N1CCC2(C(C2)C(=O)NCC2(c3ccccc3)CCOCC2)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1)N1CCC2(CC1)CC2C(=O)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C30H34N4O3/c35-27(31-21-30(13-17-37-18-14-30)23-9-5-2-6-10-23)24-20-29(24)11-15-34(16-12-29)28(36)26-19-25(32-33-26)22-7-3-1-4-8-22/h1-10,19,24H,11-18,20-21H2,(H,31,35)(H,32,33)
• InChIKey: SWKMNMGSEOBJHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-phenyl-1H-pyrazole-5-carbonyl)-N-[(4-phenyloxan-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: 6-(5-phenyl-2H-pyrazole-3-carbonyl)-N-[(4-phenyloxan-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: 6-[(3-phenyl-1H-pyrazol-5-yl)carbonyl]-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.377049
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0751994
• LogD (pH = 7.4): 3.0708323
• Log P: 3.0752752
• Molar Refractivity: 143.3678 cm^3
• Polarizability: 56.01799 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.35
• LOG S: -6.27
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 6