6-[2-(1-methylpyrrolidin-3-yl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-2-carbonitrile

• ChemBase ID: 734420
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: N1(C(=O)CCC2(C1)CCN(c1nc(C#N)ccc1)CC2)C1CN(CC1)C
• Canonical SMILES: N#Cc1cccc(n1)N1CCC2(CC1)CCC(=O)N(C2)C1CCN(C1)C
• InChI: InChI=1S/C20H27N5O/c1-23-10-6-17(14-23)25-15-20(7-5-19(25)26)8-11-24(12-9-20)18-4-2-3-16(13-21)22-18/h2-4,17H,5-12,14-15H2,1H3
• InChIKey: XZJABEQXWAITDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(1-methylpyrrolidin-3-yl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-2-carbonitrile
• IUPAC Traditional name: 6-[2-(1-methylpyrrolidin-3-yl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-2-carbonitrile
• Synonyms: 6-[2-(1-methylpyrrolidin-3-yl)-3-oxo-2,9-diazaspiro[5.5]undec-9-yl]pyridine-2-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.084831
• LogD (pH = 7.4): 0.6896075
• Log P: 1.551411
• Molar Refractivity: 101.7406 cm^3
• Polarizability: 38.738766 Å^3
• Polar Surface Area: 63.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.15
• LOG S: -3.02
• Polar Surface Area: 63.47 Å^2
• Rotatable Bonds: 2