N-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase ID: 521714
• Molecular Formular: C16H26N2O2S2
• Molecular Mass: 342.51984
• Monoisotopic Mass: 342.14357008
• SMILES: n1c(scc1CCNC1CC2(OCC1)CCOCC2)CSC
• Canonical SMILES: CSCc1scc(n1)CCNC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C16H26N2O2S2/c1-21-12-15-18-14(11-22-15)2-6-17-13-3-7-20-16(10-13)4-8-19-9-5-16/h11,13,17H,2-10,12H2,1H3
• InChIKey: BXFTXEDAZUNCOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC Traditional name: N-(2-{2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}ethyl)-1,9-dioxaspiro[5.5]undecan-4-amine
• Synonyms: 1,9-dioxaspiro[5.5]undec-4-yl(2-{2-[(methylthio)methyl]-1,3-thiazol-4-yl}ethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1163855
• LogD (pH = 7.4): -1.2781501
• Log P: 1.0916523
• Molar Refractivity: 92.4531 cm^3
• Polarizability: 36.488308 Å^3
• Polar Surface Area: 43.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.64
• LOG S: -2.66
• Polar Surface Area: 43.38 Å^2
• Rotatable Bonds: 6