2-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decane

• ChemBase ID: 863011
• Molecular Formular: C20H33N3O
• Molecular Mass: 331.49552
• Monoisotopic Mass: 331.26236269
• SMILES: c1(C(=O)N2CC3(CN(CC(C)(C)C)CCC3)CC2)c(cc([nH]1)C)C
• Canonical SMILES: Cc1cc([nH]c1C(=O)N1CCC2(C1)CCCN(C2)CC(C)(C)C)C
• InChI: InChI=1S/C20H33N3O/c1-15-11-16(2)21-17(15)18(24)23-10-8-20(14-23)7-6-9-22(13-20)12-19(3,4)5/h11,21H,6-10,12-14H2,1-5H3
• InChIKey: FAHCKBVAVWRBMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 2-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decane
• Synonyms: 7-(2,2-dimethylpropyl)-2-[(3,5-dimethyl-1H-pyrrol-2-yl)carbonyl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.077258
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.26641044
• LogD (pH = 7.4): 0.8872846
• Log P: 3.1541924
• Molar Refractivity: 100.6809 cm^3
• Polarizability: 38.41254 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.48
• LOG S: -4.54
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 3