7-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-2-oxa-7-azaspiro[4.5]decane

• ChemBase ID: 859730
• Molecular Formular: C14H23N3OS
• Molecular Mass: 281.41692
• Monoisotopic Mass: 281.15618337
• SMILES: c1(c(nns1)C(C)C)CN1CC2(COCC2)CCC1
• Canonical SMILES: CC(c1nnsc1CN1CCCC2(C1)COCC2)C
• InChI: InChI=1S/C14H23N3OS/c1-11(2)13-12(19-16-15-13)8-17-6-3-4-14(9-17)5-7-18-10-14/h11H,3-10H2,1-2H3
• InChIKey: ZYYJOUPXMNLLNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-2-oxa-7-azaspiro[4.5]decane
• IUPAC Traditional name: 7-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-2-oxa-7-azaspiro[4.5]decane
• Synonyms: 7-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-2-oxa-7-azaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.03197546
• LogD (pH = 7.4): 1.7953969
• Log P: 2.4928741
• Molar Refractivity: 78.2817 cm^3
• Polarizability: 30.043266 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.0
• LOG S: -2.28
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 3