6-[1-methyl-10-oxo-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-4-yl]pyridine-3-carbonitrile

• ChemBase ID: 857233
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: N1(c2ncc(C#N)cc2)CC2(N(CC1)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)c1ccc(cn1)C#N
• InChI: InChI=1S/C19H25N5O/c1-3-9-23-10-8-19(7-6-18(23)25)15-24(12-11-22(19)2)17-5-4-16(13-20)14-21-17/h3-5,14H,1,6-12,15H2,2H3
• InChIKey: VZIUNBULNXAQAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[1-methyl-10-oxo-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-4-yl]pyridine-3-carbonitrile
• IUPAC Traditional name: 6-[1-methyl-10-oxo-9-(prop-2-en-1-yl)-1,4,9-triazaspiro[5.6]dodecan-4-yl]pyridine-3-carbonitrile
• Synonyms: 6-(9-allyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodec-4-yl)nicotinonitrile

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 63.47 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 2.16
• LOG S: -3.79

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.246146
• LogD (pH = 7.4): 0.5279116
• Log P: 1.4085777
• Molar Refractivity: 99.1884 cm^3
• Polarizability: 37.37688 Å^3
• Polar Surface Area: 63.47 Å^2