9-[4-(propan-2-yl)-1,3-thiazole-2-carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase ID: 437592
• Molecular Formular: C15H22N4O2S
• Molecular Mass: 322.42578
• Monoisotopic Mass: 322.14634696
• SMILES: c1(nc(cs1)C(C)C)C(=O)N1CCC2(C(=O)NCCN2)CC1
• Canonical SMILES: CC(c1csc(n1)C(=O)N1CCC2(CC1)NCCNC2=O)C
• InChI: InChI=1S/C15H22N4O2S/c1-10(2)11-9-22-12(18-11)13(20)19-7-3-15(4-8-19)14(21)16-5-6-17-15/h9-10,17H,3-8H2,1-2H3,(H,16,21)
• InChIKey: QLVIAOWLRWEBSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[4-(propan-2-yl)-1,3-thiazole-2-carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC Traditional name: 9-(4-isopropyl-1,3-thiazole-2-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• Synonyms: 9-[(4-isopropyl-1,3-thiazol-2-yl)carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.303457
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4143211
• LogD (pH = 7.4): 0.06687706
• Log P: 0.27756536
• Molar Refractivity: 84.439 cm^3
• Polarizability: 32.474472 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.04
• LOG S: -2.83
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 2