2-(2-{3,9-diazaspiro[5.6]dodecan-9-yl}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase ID: 315314
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N1CCC2(CCC1)CCNCC2
• Canonical SMILES: OC(=O)c1ccnc(c1)c1ccnc(n1)N1CCCC2(CC1)CCNCC2
• InChI: InChI=1S/C20H25N5O2/c26-18(27)15-2-8-22-17(14-15)16-3-9-23-19(24-16)25-12-1-4-20(7-13-25)5-10-21-11-6-20/h2-3,8-9,14,21H,1,4-7,10-13H2,(H,26,27)
• InChIKey: OWEJJVILLPGJQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{3,9-diazaspiro[5.6]dodecan-9-yl}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(2-{3,9-diazaspiro[5.6]dodecan-9-yl}pyrimidin-4-yl)pyridine-4-carboxylic acid
• Synonyms: 2-[2-(3,9-diazaspiro[5.6]dodec-9-yl)pyrimidin-4-yl]isonicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6475186
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.039154664
• LogD (pH = 7.4): -0.034538046
• Log P: -0.034356248
• Molar Refractivity: 103.5853 cm^3
• Polarizability: 40.54834 Å^3
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.82
• LOG S: -4.29
• Polar Surface Area: 91.24 Å^2
• Rotatable Bonds: 3