8-(1-tert-butyl-1H-pyrrole-3-carbonyl)-2-(cyclopropylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 824673
• Molecular Formular: C22H33N3O2
• Molecular Mass: 371.51632
• Monoisotopic Mass: 371.25727731
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CC3CC3)CCC2)cn(cc1)C(C)(C)C
• Canonical SMILES: O=C1CCC2(CN1CC1CC1)CCCN(C2)C(=O)c1ccn(c1)C(C)(C)C
• InChI: InChI=1S/C22H33N3O2/c1-21(2,3)25-12-8-18(14-25)20(27)23-11-4-9-22(15-23)10-7-19(26)24(16-22)13-17-5-6-17/h8,12,14,17H,4-7,9-11,13,15-16H2,1-3H3
• InChIKey: XKRXTBCKBBLKGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1-tert-butyl-1H-pyrrole-3-carbonyl)-2-(cyclopropylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(1-tert-butylpyrrole-3-carbonyl)-2-(cyclopropylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]-2-(cyclopropylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4497855
• LogD (pH = 7.4): 2.4497862
• Log P: 2.4497862
• Molar Refractivity: 107.341 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: 1.88
• LOG S: -3.51
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 4