4-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

• ChemBase ID: 409175
• Molecular Formular: C16H22N4O2S
• Molecular Mass: 334.43648
• Monoisotopic Mass: 334.14634696
• SMILES: n1(c2nccs2)c(CN2CC3(OCC2)CNCCOC3)ccc1
• Canonical SMILES: C1CNCC2(CO1)OCCN(C2)Cc1cccn1c1nccs1
• InChI: InChI=1S/C16H22N4O2S/c1-2-14(20(5-1)15-18-4-9-23-15)10-19-6-8-22-16(12-19)11-17-3-7-21-13-16/h1-2,4-5,9,17H,3,6-8,10-13H2
• InChIKey: SCJRNWVZZWYVHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• IUPAC Traditional name: 4-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• Synonyms: 4-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9749185
• LogD (pH = 7.4): -0.40896466
• Log P: 1.3213366
• Molar Refractivity: 99.3455 cm^3
• Polarizability: 34.987476 Å^3
• Polar Surface Area: 51.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.02
• LOG S: -2.36
• Polar Surface Area: 51.55 Å^2
• Rotatable Bonds: 3