9-[2-(propan-2-yl)-1,3-thiazole-4-carbonyl]-3,9-diazaspiro[5.6]dodecane

• ChemBase ID: 471001
• Molecular Formular: C17H27N3OS
• Molecular Mass: 321.48078
• Monoisotopic Mass: 321.1874835
• SMILES: c1(nc(sc1)C(C)C)C(=O)N1CCC2(CCC1)CCNCC2
• Canonical SMILES: CC(c1scc(n1)C(=O)N1CCCC2(CC1)CCNCC2)C
• InChI: InChI=1S/C17H27N3OS/c1-13(2)15-19-14(12-22-15)16(21)20-10-3-4-17(7-11-20)5-8-18-9-6-17/h12-13,18H,3-11H2,1-2H3
• InChIKey: UZSXMTTYCJNLPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[2-(propan-2-yl)-1,3-thiazole-4-carbonyl]-3,9-diazaspiro[5.6]dodecane
• IUPAC Traditional name: 9-(2-isopropyl-1,3-thiazole-4-carbonyl)-3,9-diazaspiro[5.6]dodecane
• Synonyms: 9-[(2-isopropyl-1,3-thiazol-4-yl)carbonyl]-3,9-diazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8064221
• LogD (pH = 7.4): -0.3332647
• Log P: 2.424525
• Molar Refractivity: 90.4052 cm^3
• Polarizability: 34.882744 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.39
• LOG S: -2.73
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 2