8-(1,3-thiazol-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase ID: 574980
• Molecular Formular: C12H17N3O2S
• Molecular Mass: 267.34728
• Monoisotopic Mass: 267.1041478
• SMILES: C1(=O)OC2(CCN(Cc3nccs3)CCC2)CN1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)Cc1nccs1
• InChI: InChI=1S/C12H17N3O2S/c16-11-14-9-12(17-11)2-1-5-15(6-3-12)8-10-13-4-7-18-10/h4,7H,1-3,5-6,8-9H2,(H,14,16)
• InChIKey: ALXWYYVFEVHIIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.619511
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4791315
• LogD (pH = 7.4): 0.17961264
• Log P: 0.5655238
• Molar Refractivity: 68.1505 cm^3
• Polarizability: 26.705795 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.74
• LOG S: -1.63
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2