4-({8-butyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}methyl)-1-methyl-1H-pyrrole-2-carbonitrile

• ChemBase ID: 443744
• Molecular Formular: C20H30N4O
• Molecular Mass: 342.4784
• Monoisotopic Mass: 342.2419616
• SMILES: c1(cn(c(c1)C#N)C)CN1CC2(CN(C(=O)CC2)CCCC)CCC1
• Canonical SMILES: CCCCN1CC2(CCCN(C2)Cc2cn(c(c2)C#N)C)CCC1=O
• InChI: InChI=1S/C20H30N4O/c1-3-4-10-24-16-20(8-6-19(24)25)7-5-9-23(15-20)14-17-11-18(12-21)22(2)13-17/h11,13H,3-10,14-16H2,1-2H3
• InChIKey: PPVWAKDZFDQCOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({8-butyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}methyl)-1-methyl-1H-pyrrole-2-carbonitrile
• IUPAC Traditional name: 4-({8-butyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}methyl)-1-methylpyrrole-2-carbonitrile
• Synonyms: 4-[(8-butyl-9-oxo-2,8-diazaspiro[5.5]undec-2-yl)methyl]-1-methyl-1H-pyrrole-2-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.40597016
• LogD (pH = 7.4): 1.3620492
• Log P: 2.35865
• Molar Refractivity: 100.737 cm^3
• Polarizability: 38.686314 Å^3
• Polar Surface Area: 52.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.22
• LOG S: -3.86
• Polar Surface Area: 52.27 Å^2
• Rotatable Bonds: 5