N-(furan-2-ylmethyl)-6-[(2-phenyl-1,3-thiazol-5-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 824456
• Molecular Formular: C23H25N3O2S
• Molecular Mass: 407.5285
• Monoisotopic Mass: 407.16674806
• SMILES: C12(C(C1)C(=O)NCc1occc1)CCN(Cc1sc(nc1)c1ccccc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1cnc(s1)c1ccccc1)NCc1ccco1
• InChI: InChI=1S/C23H25N3O2S/c27-21(24-14-18-7-4-12-28-18)20-13-23(20)8-10-26(11-9-23)16-19-15-25-22(29-19)17-5-2-1-3-6-17/h1-7,12,15,20H,8-11,13-14,16H2,(H,24,27)
• InChIKey: VEYUPGOKUZOIBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-6-[(2-phenyl-1,3-thiazol-5-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-6-[(2-phenyl-1,3-thiazol-5-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: N-(2-furylmethyl)-6-[(2-phenyl-1,3-thiazol-5-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.460263
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3276739
• LogD (pH = 7.4): 2.091507
• Log P: 3.128549
• Molar Refractivity: 124.0206 cm^3
• Polarizability: 44.52511 Å^3
• Polar Surface Area: 58.37 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: 2.72
• LOG S: -4.32
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6