2-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}-2,8-diazaspiro[4.5]decane

• ChemBase ID: 468930
• Molecular Formular: C15H25N3S
• Molecular Mass: 279.4441
• Monoisotopic Mass: 279.17691882
• SMILES: n1c(csc1CN1CC2(CC1)CCNCC2)C(C)C
• Canonical SMILES: CC(c1csc(n1)CN1CCC2(C1)CCNCC2)C
• InChI: InChI=1S/C15H25N3S/c1-12(2)13-10-19-14(17-13)9-18-8-5-15(11-18)3-6-16-7-4-15/h10,12,16H,3-9,11H2,1-2H3
• InChIKey: XMMOCKRYTAKRHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}-2,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 2-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-2,8-diazaspiro[4.5]decane
• Synonyms: 2-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-2,8-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.7832055
• LogD (pH = 7.4): -1.5344921
• Log P: 2.0303211
• Molar Refractivity: 80.5699 cm^3
• Polarizability: 31.710556 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.09
• LOG S: -2.87
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 3