2-{9-[(5-methylthiophen-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetamide

• ChemBase ID: 573766
• Molecular Formular: C17H25N3O2S
• Molecular Mass: 335.4643
• Monoisotopic Mass: 335.16674806
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1sc(cc1)C)CC2)CC(=O)N
• Canonical SMILES: NC(=O)CN1CC2(CCN(CC2)Cc2ccc(s2)C)CCC1=O
• InChI: InChI=1S/C17H25N3O2S/c1-13-2-3-14(23-13)10-19-8-6-17(7-9-19)5-4-16(22)20(12-17)11-15(18)21/h2-3H,4-12H2,1H3,(H2,18,21)
• InChIKey: LNCBSQUBBZFNPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{9-[(5-methylthiophen-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetamide
• IUPAC Traditional name: 2-{9-[(5-methylthiophen-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetamide
• Synonyms: 2-{9-[(5-methyl-2-thienyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undec-2-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.04841
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2768104
• LogD (pH = 7.4): -0.8137678
• Log P: 1.0289688
• Molar Refractivity: 91.6158 cm^3
• Polarizability: 35.34529 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.94
• LOG S: -2.45
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 4