2-acetyl-8-(3-methylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 340830
• Molecular Formular: C17H22N2O4S
• Molecular Mass: 350.43258
• Monoisotopic Mass: 350.13002819
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)c1c(ccs1)C)CC2)C(=O)C
• Canonical SMILES: CC(=O)N1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1sccc1C
• InChI: InChI=1S/C17H22N2O4S/c1-11-3-8-24-14(11)15(21)18-6-4-17(5-7-18)9-13(16(22)23)19(10-17)12(2)20/h3,8,13H,4-7,9-10H2,1-2H3,(H,22,23)
• InChIKey: YRFWBFAGPNUVAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetyl-8-(3-methylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 2-acetyl-8-(3-methylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 2-acetyl-8-[(3-methyl-2-thienyl)carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1600623
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3503057
• LogD (pH = 7.4): -2.0539808
• Log P: 1.0062498
• Molar Refractivity: 89.8976 cm^3
• Polarizability: 34.22444 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.48
• LOG S: -2.17
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 2