8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase ID: 829957
• Molecular Formular: C18H21N3O2S
• Molecular Mass: 343.44324
• Monoisotopic Mass: 343.13544793
• SMILES: c1(ncc(s1)CN1CCC2(OC(=O)NC2)CCC1)c1ccccc1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C18H21N3O2S/c22-17-20-13-18(23-17)7-4-9-21(10-8-18)12-15-11-19-16(24-15)14-5-2-1-3-6-14/h1-3,5-6,11H,4,7-10,12-13H2,(H,20,22)
• InChIKey: MPDJEHVSCUGCAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC Traditional name: 8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• Synonyms: 8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955895
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4180351
• LogD (pH = 7.4): 1.2677509
• Log P: 2.6495671
• Molar Refractivity: 103.7092 cm^3
• Polarizability: 36.92277 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.17
• LOG S: -3.4
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 3