7-methyl-3-{[1-(2-methylphenyl)-1H-pyrrol-2-yl]methyl}-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase ID: 385064
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: n1(c(CN2CCC3(C(=O)NCCCN3C)CC2)ccc1)c1c(C)cccc1
• Canonical SMILES: CN1CCCNC(=O)C21CCN(CC2)Cc1cccn1c1ccccc1C
• InChI: InChI=1S/C22H30N4O/c1-18-7-3-4-9-20(18)26-14-5-8-19(26)17-25-15-10-22(11-16-25)21(27)23-12-6-13-24(22)2/h3-5,7-9,14H,6,10-13,15-17H2,1-2H3,(H,23,27)
• InChIKey: ADLGEKZNFRUKEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-3-{[1-(2-methylphenyl)-1H-pyrrol-2-yl]methyl}-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC Traditional name: 7-methyl-3-{[1-(2-methylphenyl)pyrrol-2-yl]methyl}-3,7,11-triazaspiro[5.6]dodecan-12-one
• Synonyms: 7-methyl-3-{[1-(2-methylphenyl)-1H-pyrrol-2-yl]methyl}-3,7,11-triazaspiro[5.6]dodecan-12-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.454439
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8064997
• LogD (pH = 7.4): 0.7784821
• Log P: 2.3476884
• Molar Refractivity: 120.4626 cm^3
• Polarizability: 43.158684 Å^3
• Polar Surface Area: 40.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.55
• LOG S: -4.05
• Polar Surface Area: 40.51 Å^2
• Rotatable Bonds: 3