3-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase ID: 719814
• Molecular Formular: C16H24N4O2S
• Molecular Mass: 336.45236
• Monoisotopic Mass: 336.16199703
• SMILES: c1(C(=O)N2CCC3(CC2)CCC(=O)NCC3)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCC2(CC1)CCNC(=O)CC2)N
• InChI: InChI=1S/C16H24N4O2S/c1-2-11-13(23-15(17)19-11)14(22)20-9-6-16(7-10-20)4-3-12(21)18-8-5-16/h2-10H2,1H3,(H2,17,19)(H,18,21)
• InChIKey: JHYZEKSBIUDMFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 3-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)-3,9-diazaspiro[5.6]dodecan-10-one
• Synonyms: 3-[(2-amino-4-ethyl-1,3-thiazol-5-yl)carbonyl]-3,9-diazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.87883
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6972144
• LogD (pH = 7.4): 0.69920343
• Log P: 0.699229
• Molar Refractivity: 90.3348 cm^3
• Polarizability: 33.92424 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -1.04
• LOG S: -2.08
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 2