8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-ol

• ChemBase ID: 853375
• Molecular Formular: C12H18N2O2S
• Molecular Mass: 254.34852
• Monoisotopic Mass: 254.10889883
• SMILES: n1c(scc1)CN1CCC2(OCC(C2)O)CC1
• Canonical SMILES: OC1COC2(C1)CCN(CC2)Cc1nccs1
• InChI: InChI=1S/C12H18N2O2S/c15-10-7-12(16-9-10)1-4-14(5-2-12)8-11-13-3-6-17-11/h3,6,10,15H,1-2,4-5,7-9H2
• InChIKey: TXFLMJIIZYZWLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-ol
• IUPAC Traditional name: 8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-ol
• Synonyms: 8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.372929
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0042558
• LogD (pH = 7.4): -0.46214914
• Log P: -0.21034352
• Molar Refractivity: 66.3601 cm^3
• Polarizability: 26.091684 Å^3
• Polar Surface Area: 45.59 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: 2.5
• LOG S: -2.18
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 2