2-{2-[3-(1H-imidazol-1-yl)propyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-4-carbonitrile

• ChemBase ID: 420726
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: N1(C(=O)CCC2(C1)CCN(c1nccc(C#N)c1)CC2)CCCn1cncc1
• Canonical SMILES: N#Cc1ccnc(c1)N1CCC2(CC1)CCC(=O)N(C2)CCCn1ccnc1
• InChI: InChI=1S/C21H26N6O/c22-15-18-3-7-24-19(14-18)26-11-5-21(6-12-26)4-2-20(28)27(16-21)10-1-9-25-13-8-23-17-25/h3,7-8,13-14,17H,1-2,4-6,9-12,16H2
• InChIKey: OPWRVKBDBWLYFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[3-(1H-imidazol-1-yl)propyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-4-carbonitrile
• IUPAC Traditional name: 2-{2-[3-(imidazol-1-yl)propyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}pyridine-4-carbonitrile
• Synonyms: 2-{2-[3-(1H-imidazol-1-yl)propyl]-3-oxo-2,9-diazaspiro[5.5]undec-9-yl}isonicotinonitrile

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.02
• Polar Surface Area: 78.05 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 0.93

JChem

• Molar Refractivity: 108.3328 cm^3
• Polarizability: 40.665344 Å^3
• Polar Surface Area: 78.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.63257134
• LogD (pH = 7.4): 1.0969334
• Log P: 1.165601