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

• ChemBase ID: 496661
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: c1(nc(ccc1C#N)C(C)C)N1CCC2(CN(C(=O)CC2)CCOC)CC1
• Canonical SMILES: COCCN1CC2(CCN(CC2)c2nc(ccc2C#N)C(C)C)CCC1=O
• InChI: InChI=1S/C21H30N4O2/c1-16(2)18-5-4-17(14-22)20(23-18)24-10-8-21(9-11-24)7-6-19(26)25(15-21)12-13-27-3/h4-5,16H,6-13,15H2,1-3H3
• InChIKey: UIRQWFSCJVOFJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.5266032
• Log P: 2.526631
• Molar Refractivity: 106.3633 cm^3
• Polarizability: 40.395916 Å^3
• Polar Surface Area: 69.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.524414

供应商提供(Chembridge)

• Log P: 2.46
• LOG S: -4.27
• Polar Surface Area: 69.46 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0