2-[9-(6-methylpyridine-3-carbonyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid

• ChemBase ID: 486245
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cnc(cc1)C)CC2)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(N1CC2(CCN(CC2)C(=O)c2ccc(nc2)C)CCC1=O)C
• InChI: InChI=1S/C19H25N3O4/c1-13-3-4-15(11-20-13)17(24)21-9-7-19(8-10-21)6-5-16(23)22(12-19)14(2)18(25)26/h3-4,11,14H,5-10,12H2,1-2H3,(H,25,26)
• InChIKey: WBBSNFWEHZCZEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[9-(6-methylpyridine-3-carbonyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
• IUPAC Traditional name: 2-[9-(6-methylpyridine-3-carbonyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
• Synonyms: 2-{9-[(6-methyl-3-pyridinyl)carbonyl]-3-oxo-2,9-diazaspiro[5.5]undec-2-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6741383
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6050721
• LogD (pH = 7.4): -3.1421907
• Log P: -0.7582476
• Molar Refractivity: 95.105 cm^3
• Polarizability: 36.455486 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: -0.09
• LOG S: -3.05
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 3