4-(thiophen-3-ylmethyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

• ChemBase ID: 697531
• Molecular Formular: C13H20N2O2S
• Molecular Mass: 268.3751
• Monoisotopic Mass: 268.12454889
• SMILES: C12(OCCN(C1)Cc1cscc1)CNCCOC2
• Canonical SMILES: C1CNCC2(CO1)OCCN(C2)Cc1cscc1
• InChI: InChI=1S/C13H20N2O2S/c1-6-18-8-12(1)7-15-3-5-17-13(10-15)9-14-2-4-16-11-13/h1,6,8,14H,2-5,7,9-11H2
• InChIKey: GMIQDHPOZZIJRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(thiophen-3-ylmethyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• IUPAC Traditional name: 4-(thiophen-3-ylmethyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• Synonyms: 4-(3-thienylmethyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6646113
• LogD (pH = 7.4): -0.8639455
• Log P: 0.877216
• Molar Refractivity: 72.1397 cm^3
• Polarizability: 28.539347 Å^3
• Polar Surface Area: 33.73 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: 1.43
• LOG S: -1.37
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 2