7-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase ID: 496576
• Molecular Formular: C14H21N3O2S
• Molecular Mass: 295.40044
• Monoisotopic Mass: 295.13544793
• SMILES: n1c(scc1CCCN1C(=O)CCC2(C1)COCC2)N
• Canonical SMILES: O=C1CCC2(CN1CCCc1csc(n1)N)COCC2
• InChI: InChI=1S/C14H21N3O2S/c15-13-16-11(8-20-13)2-1-6-17-9-14(4-3-12(17)18)5-7-19-10-14/h8H,1-7,9-10H2,(H2,15,16)
• InChIKey: RPCAUNWHBROBDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC Traditional name: 7-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• Synonyms: 7-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-oxa-7-azaspiro[4.5]decan-8-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.735596
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.50388896
• LogD (pH = 7.4): 0.5653213
• Log P: 0.56616735
• Molar Refractivity: 78.3465 cm^3
• Polarizability: 29.98684 Å^3
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.61
• LOG S: -2.98
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 4