1-methyl-8-{2-[4-(methylsulfanyl)phenyl]acetyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 549789
• Molecular Formular: C19H24N2O4S
• Molecular Mass: 376.46986
• Monoisotopic Mass: 376.14567826
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)Cc1ccc(SC)cc1)CC2
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C19H24N2O4S/c1-20-16(22)12-15(18(24)25)19(20)7-9-21(10-8-19)17(23)11-13-3-5-14(26-2)6-4-13/h3-6,15H,7-12H2,1-2H3,(H,24,25)
• InChIKey: MRASVWONFJSLLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-8-{2-[4-(methylsulfanyl)phenyl]acetyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 1-methyl-8-{2-[4-(methylsulfanyl)phenyl]acetyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 1-methyl-8-{[4-(methylthio)phenyl]acetyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.121883
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7301337
• LogD (pH = 7.4): -2.4223127
• Log P: 0.6627449
• Molar Refractivity: 100.3332 cm^3
• Polarizability: 38.81671 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.49
• LOG S: -3.22
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 4