2-{8-[2-(dimethylamino)ethyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}pyridine-4-carboxamide

• ChemBase ID: 536555
• Molecular Formular: C19H29N5O2
• Molecular Mass: 359.46586
• Monoisotopic Mass: 359.23212519
• SMILES: N1(C(=O)CCC2(C1)CN(c1cc(C(=O)N)ccn1)CCC2)CCN(C)C
• Canonical SMILES: CN(CCN1CC2(CCCN(C2)c2nccc(c2)C(=O)N)CCC1=O)C
• InChI: InChI=1S/C19H29N5O2/c1-22(2)10-11-24-14-19(7-4-17(24)25)6-3-9-23(13-19)16-12-15(18(20)26)5-8-21-16/h5,8,12H,3-4,6-7,9-11,13-14H2,1-2H3,(H2,20,26)
• InChIKey: OADSZSJVBBQRIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{8-[2-(dimethylamino)ethyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}pyridine-4-carboxamide
• IUPAC Traditional name: 2-{8-[2-(dimethylamino)ethyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}pyridine-4-carboxamide
• Synonyms: 2-{8-[2-(dimethylamino)ethyl]-9-oxo-2,8-diazaspiro[5.5]undec-2-yl}isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.855701
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5534718
• LogD (pH = 7.4): -0.7324614
• Log P: 0.3678104
• Molar Refractivity: 102.7488 cm^3
• Polarizability: 38.63296 Å^3
• Polar Surface Area: 82.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.46
• LOG S: -2.21
• Polar Surface Area: 82.77 Å^2
• Rotatable Bonds: 5