7-(cyclobutylmethyl)-2-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-2,7-diazaspiro[4.5]decane

• ChemBase ID: 573742
• Molecular Formular: C21H30N4S
• Molecular Mass: 370.5547
• Monoisotopic Mass: 370.21911798
• SMILES: n1(c2nccs2)c(CN2CC3(CN(CC4CCC4)CCC3)CC2)ccc1
• Canonical SMILES: C1CC(C1)CN1CCCC2(C1)CCN(C2)Cc1cccn1c1nccs1
• InChI: InChI=1S/C21H30N4S/c1-4-18(5-1)14-23-10-3-7-21(16-23)8-12-24(17-21)15-19-6-2-11-25(19)20-22-9-13-26-20/h2,6,9,11,13,18H,1,3-5,7-8,10,12,14-17H2
• InChIKey: ILKUSFZMLKXIHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(cyclobutylmethyl)-2-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-(cyclobutylmethyl)-2-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}-2,7-diazaspiro[4.5]decane
• Synonyms: 7-(cyclobutylmethyl)-2-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1958148
• LogD (pH = 7.4): 0.76289827
• Log P: 3.9121335
• Molar Refractivity: 118.2369 cm^3
• Polarizability: 42.063 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.13
• LOG S: -2.71
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 5