N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase ID: 619588
• Molecular Formular: C18H24N6OS
• Molecular Mass: 372.48776
• Monoisotopic Mass: 372.17323042
• SMILES: c1(nc(cs1)CCNC(=O)C1NCC2(C1)CCNCC2)c1ncccn1
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)NCCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C18H24N6OS/c25-16(14-10-18(12-23-14)3-8-19-9-4-18)22-7-2-13-11-26-17(24-13)15-20-5-1-6-21-15/h1,5-6,11,14,19,23H,2-4,7-10,12H2,(H,22,25)
• InChIKey: BFAPVYCLHFJSIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC Traditional name: N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• Synonyms: N-{2-[2-(2-pyrimidinyl)-1,3-thiazol-4-yl]ethyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.001724
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -6.2669826
• LogD (pH = 7.4): -4.791192
• Log P: 0.4138331
• Molar Refractivity: 120.9221 cm^3
• Polarizability: 39.02579 Å^3
• Polar Surface Area: 91.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.36
• LOG S: -2.92
• Polar Surface Area: 91.83 Å^2
• Rotatable Bonds: 5