2-(1-tert-butyl-1H-pyrrole-3-carbonyl)-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 564802
• Molecular Formular: C22H33N3O2
• Molecular Mass: 371.51632
• Monoisotopic Mass: 371.25727731
• SMILES: c1(C(=O)N2CC3(C(=O)N(CC4CCC4)CCC3)CC2)cn(cc1)C(C)(C)C
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1ccn(c1)C(C)(C)C)CC1CCC1
• InChI: InChI=1S/C22H33N3O2/c1-21(2,3)25-12-8-18(15-25)19(26)24-13-10-22(16-24)9-5-11-23(20(22)27)14-17-6-4-7-17/h8,12,15,17H,4-7,9-11,13-14,16H2,1-3H3
• InChIKey: CEKXYBJJTUCENH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-tert-butyl-1H-pyrrole-3-carbonyl)-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-(1-tert-butylpyrrole-3-carbonyl)-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8058116
• LogD (pH = 7.4): 2.805813
• Log P: 2.805813
• Molar Refractivity: 107.5468 cm^3
• Polarizability: 41.12072 Å^3
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.19
• LOG S: -3.78
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 4