8-(1,3-benzothiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.6]undecan-9-one

• ChemBase ID: 430275
• Molecular Formular: C17H20N2O2S
• Molecular Mass: 316.4179
• Monoisotopic Mass: 316.12454889
• SMILES: c1(nc2c(s1)cccc2)CN1C(=O)CCC2(OCCC2)CC1
• Canonical SMILES: O=C1CCC2(CCN1Cc1nc3c(s1)cccc3)CCCO2
• InChI: InChI=1S/C17H20N2O2S/c20-16-6-8-17(7-3-11-21-17)9-10-19(16)12-15-18-13-4-1-2-5-14(13)22-15/h1-2,4-5H,3,6-12H2
• InChIKey: QCTGTIWMOPVYKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1,3-benzothiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.6]undecan-9-one
• IUPAC Traditional name: 8-(1,3-benzothiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.6]undecan-9-one
• Synonyms: 8-(1,3-benzothiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.6]undecan-9-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.984199
• LogD (pH = 7.4): 1.9842491
• Log P: 1.9842497
• Molar Refractivity: 85.1746 cm^3
• Polarizability: 34.479225 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.67
• LOG S: -3.79
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 2