2-{9-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetamide

• ChemBase ID: 505715
• Molecular Formular: C16H24N4O2S
• Molecular Mass: 336.45236
• Monoisotopic Mass: 336.16199703
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1nc(sc1)C)CC2)CC(=O)N
• Canonical SMILES: NC(=O)CN1CC2(CCN(CC2)Cc2csc(n2)C)CCC1=O
• InChI: InChI=1S/C16H24N4O2S/c1-12-18-13(10-23-12)8-19-6-4-16(5-7-19)3-2-15(22)20(11-16)9-14(17)21/h10H,2-9,11H2,1H3,(H2,17,21)
• InChIKey: YOYHQJLCWICCPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{9-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetamide
• IUPAC Traditional name: 2-{9-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetamide
• Synonyms: 2-{9-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undec-2-yl}acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6424735
• LogD (pH = 7.4): -1.0116603
• Log P: -0.666444
• Molar Refractivity: 88.7965 cm^3
• Polarizability: 34.49349 Å^3
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 16.004587

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.32
• LOG S: -2.69
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 4