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

• ChemBase ID: 552567
• Molecular Formular: C20H31N3O2
• Molecular Mass: 345.47904
• Monoisotopic Mass: 345.24162725
• SMILES: c1(C(=O)N2CC3(C(=O)N(C(C)C)CCC3)CC2)cn(cc1)C(C)(C)C
• Canonical SMILES: CC(N1CCCC2(C1=O)CCN(C2)C(=O)c1ccn(c1)C(C)(C)C)C
• InChI: InChI=1S/C20H31N3O2/c1-15(2)23-10-6-8-20(18(23)25)9-12-21(14-20)17(24)16-7-11-22(13-16)19(3,4)5/h7,11,13,15H,6,8-10,12,14H2,1-5H3
• InChIKey: KVYTWDKYIWGHAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3540494
• LogD (pH = 7.4): 2.3540502
• Log P: 2.3540502
• Molar Refractivity: 100.1712 cm^3
• Polarizability: 38.166695 Å^3
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.6
• LOG S: -3.09
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 3