6-[2-(3-hydroxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-2-carbonitrile

• ChemBase ID: 744384
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: N1(C(=O)CCC2(C1)CCN(c1nc(C#N)ccc1)CC2)CCCO
• Canonical SMILES: OCCCN1CC2(CCN(CC2)c2cccc(n2)C#N)CCC1=O
• InChI: InChI=1S/C18H24N4O2/c19-13-15-3-1-4-16(20-15)21-10-7-18(8-11-21)6-5-17(24)22(14-18)9-2-12-23/h1,3-4,23H,2,5-12,14H2
• InChIKey: OEAIDQISFHGEGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(3-hydroxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-2-carbonitrile
• IUPAC Traditional name: 6-[2-(3-hydroxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-2-carbonitrile
• Synonyms: 6-[2-(3-hydroxypropyl)-3-oxo-2,9-diazaspiro[5.5]undec-9-yl]pyridine-2-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.932523
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.95411366
• LogD (pH = 7.4): 0.9544185
• Log P: 0.95442235
• Molar Refractivity: 92.3126 cm^3
• Polarizability: 34.890297 Å^3
• Polar Surface Area: 80.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.53
• LOG S: -2.31
• Polar Surface Area: 80.46 Å^2
• Rotatable Bonds: 4