6-[(3-phenyl-1H-pyrazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 351534
• Molecular Formular: C23H26N4OS
• Molecular Mass: 406.54374
• Monoisotopic Mass: 406.18273247
• SMILES: C12(C(C1)C(=O)NCc1sccc1)CCN(Cc1c(n[nH]c1)c1ccccc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1c[nH]nc1c1ccccc1)NCc1cccs1
• InChI: InChI=1S/C23H26N4OS/c28-22(24-15-19-7-4-12-29-19)20-13-23(20)8-10-27(11-9-23)16-18-14-25-26-21(18)17-5-2-1-3-6-17/h1-7,12,14,20H,8-11,13,15-16H2,(H,24,28)(H,25,26)
• InChIKey: FUYAUAADASYHGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3-phenyl-1H-pyrazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: 6-[(3-phenyl-1H-pyrazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: 6-[(3-phenyl-1H-pyrazol-4-yl)methyl]-N-(2-thienylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.424347
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4321213
• LogD (pH = 7.4): 2.1165667
• Log P: 3.5024412
• Molar Refractivity: 116.8771 cm^3
• Polarizability: 46.025158 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.65
• LOG S: -3.87
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6