8-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 327572
• Molecular Formular: C19H22N4O2S
• Molecular Mass: 370.46858
• Monoisotopic Mass: 370.14634696
• SMILES: c1(C(=O)N2CCC3(NC(=O)C(C3)c3ccccc3)CC2)c(nc(s1)N)C
• Canonical SMILES: O=C1NC2(CC1c1ccccc1)CCN(CC2)C(=O)c1sc(nc1C)N
• InChI: InChI=1S/C19H22N4O2S/c1-12-15(26-18(20)21-12)17(25)23-9-7-19(8-10-23)11-14(16(24)22-19)13-5-3-2-4-6-13/h2-6,14H,7-11H2,1H3,(H2,20,21)(H,22,24)
• InChIKey: AQBBAURXBHYCNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• Synonyms: 8-[(2-amino-4-methyl-1,3-thiazol-5-yl)carbonyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.774399
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.90440416
• LogD (pH = 7.4): 0.9067212
• Log P: 0.906751
• Molar Refractivity: 100.9675 cm^3
• Polarizability: 37.958183 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: -0.44
• LOG S: -2.83
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 2