8-cyclopropanecarbonyl-2-(pyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 675945
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: N1(C(=O)c2ccncc2)C(C(=O)O)CC2(C1)CCN(C(=O)C1CC1)CC2
• Canonical SMILES: O=C(N1CC2(CC1C(=O)O)CCN(CC2)C(=O)C1CC1)c1ccncc1
• InChI: InChI=1S/C19H23N3O4/c23-16(13-1-2-13)21-9-5-19(6-10-21)11-15(18(25)26)22(12-19)17(24)14-3-7-20-8-4-14/h3-4,7-8,13,15H,1-2,5-6,9-12H2,(H,25,26)
• InChIKey: UKEMTPKECCJDDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-cyclopropanecarbonyl-2-(pyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-cyclopropanecarbonyl-2-(pyridine-4-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-(cyclopropylcarbonyl)-2-isonicotinoyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8612847
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9426619
• LogD (pH = 7.4): -3.2586637
• Log P: -0.48041642
• Molar Refractivity: 93.2088 cm^3
• Polarizability: 35.813896 Å^3
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.19
• LOG S: -2.1
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 3