1-methyl-5-[3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carbonyl]-1H-pyrrole-3-carbonitrile

• ChemBase ID: 510929
• Molecular Formular: C22H25N5O2
• Molecular Mass: 391.4662
• Monoisotopic Mass: 391.20082507
• SMILES: c1(n(cc(c1)C#N)C)C(=O)N1CCC2(CN(C(=O)CC2)Cc2ccncc2)CC1
• Canonical SMILES: N#Cc1cn(c(c1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1)C
• InChI: InChI=1S/C22H25N5O2/c1-25-14-18(13-23)12-19(25)21(29)26-10-6-22(7-11-26)5-2-20(28)27(16-22)15-17-3-8-24-9-4-17/h3-4,8-9,12,14H,2,5-7,10-11,15-16H2,1H3
• InChIKey: TWRCWLZAXLPCPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-[3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carbonyl]-1H-pyrrole-3-carbonitrile
• IUPAC Traditional name: 1-methyl-5-[3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carbonyl]pyrrole-3-carbonitrile
• Synonyms: 1-methyl-5-{[3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undec-9-yl]carbonyl}-1H-pyrrole-3-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.63263583
• LogD (pH = 7.4): 0.74062014
• Log P: 0.7422398
• Molar Refractivity: 109.8022 cm^3
• Polarizability: 41.340813 Å^3
• Polar Surface Area: 82.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.97
• LOG S: -1.5
• Polar Surface Area: 82.23 Å^2
• Rotatable Bonds: 3