9-(1-tert-butyl-1H-pyrrole-3-carbonyl)-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 564506
• Molecular Formular: C21H33N3O3
• Molecular Mass: 375.50502
• Monoisotopic Mass: 375.25219193
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCCO)CC2)cn(cc1)C(C)(C)C
• Canonical SMILES: OCCCN1CC2(CCN(CC2)C(=O)c2ccn(c2)C(C)(C)C)CCC1=O
• InChI: InChI=1S/C21H33N3O3/c1-20(2,3)24-11-6-17(15-24)19(27)22-12-8-21(9-13-22)7-5-18(26)23(16-21)10-4-14-25/h6,11,15,25H,4-5,7-10,12-14,16H2,1-3H3
• InChIKey: DOSLGZMXFKJWGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(1-tert-butyl-1H-pyrrole-3-carbonyl)-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(1-tert-butylpyrrole-3-carbonyl)-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.932523
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.88315874
• LogD (pH = 7.4): 0.88315916
• Log P: 0.88315916
• Molar Refractivity: 106.7107 cm^3
• Polarizability: 40.638985 Å^3
• Polar Surface Area: 65.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.44
• LOG S: -2.31
• Polar Surface Area: 65.78 Å^2
• Rotatable Bonds: 5