6-(5-methylthiophen-2-yl)-2-{2-oxa-7-azaspiro[4.5]decan-7-yl}pyridine-3-carboxylic acid

• ChemBase ID: 730857
• Molecular Formular: C19H22N2O3S
• Molecular Mass: 358.45458
• Monoisotopic Mass: 358.13511357
• SMILES: c1(c(C(=O)O)ccc(n1)c1sc(cc1)C)N1CC2(COCC2)CCC1
• Canonical SMILES: Cc1ccc(s1)c1ccc(c(n1)N1CCCC2(C1)COCC2)C(=O)O
• InChI: InChI=1S/C19H22N2O3S/c1-13-3-6-16(25-13)15-5-4-14(18(22)23)17(20-15)21-9-2-7-19(11-21)8-10-24-12-19/h3-6H,2,7-12H2,1H3,(H,22,23)
• InChIKey: SMLCMGHQRZVKJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(5-methylthiophen-2-yl)-2-{2-oxa-7-azaspiro[4.5]decan-7-yl}pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(5-methylthiophen-2-yl)-2-{2-oxa-7-azaspiro[4.5]decan-7-yl}pyridine-3-carboxylic acid
• Synonyms: 6-(5-methyl-2-thienyl)-2-(2-oxa-7-azaspiro[4.5]dec-7-yl)nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.4491234
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7168758
• LogD (pH = 7.4): 1.0185416
• Log P: 3.6352842
• Molar Refractivity: 98.4158 cm^3
• Polarizability: 38.24251 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.9
• LOG S: -6.94
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 3