2-cyclopropanecarbonyl-8-[2-(phenylsulfanyl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 333242
• Molecular Formular: C21H28N2O3S
• Molecular Mass: 388.52362
• Monoisotopic Mass: 388.18206377
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(CC2)CCSc1ccccc1
• Canonical SMILES: O=C(N1CC2(CC1C(=O)O)CCN(CC2)CCSc1ccccc1)C1CC1
• InChI: InChI=1S/C21H28N2O3S/c24-19(16-6-7-16)23-15-21(14-18(23)20(25)26)8-10-22(11-9-21)12-13-27-17-4-2-1-3-5-17/h1-5,16,18H,6-15H2,(H,25,26)
• InChIKey: NCYQPQCXOQBDDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropanecarbonyl-8-[2-(phenylsulfanyl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 2-cyclopropanecarbonyl-8-[2-(phenylsulfanyl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 2-(cyclopropylcarbonyl)-8-[2-(phenylthio)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7123551
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2866038
• LogD (pH = 7.4): -0.29035717
• Log P: -0.28289625
• Molar Refractivity: 107.4751 cm^3
• Polarizability: 42.059654 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.44
• LOG S: -4.12
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 6