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

• ChemBase ID: 565673
• Molecular Formular: C19H29N3O3
• Molecular Mass: 347.45186
• Monoisotopic Mass: 347.2208918
• SMILES: c1(C(=O)N2CC3(C(=O)N(CCC3)CCO)CC2)cn(cc1)C(C)(C)C
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)c1ccn(c1)C(C)(C)C
• InChI: InChI=1S/C19H29N3O3/c1-18(2,3)22-9-5-15(13-22)16(24)21-10-7-19(14-21)6-4-8-20(11-12-23)17(19)25/h5,9,13,23H,4,6-8,10-12,14H2,1-3H3
• InChIKey: ZFBGSELOVBPKKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.574232
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.89056474
• LogD (pH = 7.4): 0.8905651
• Log P: 0.8905651
• Molar Refractivity: 97.2961 cm^3
• Polarizability: 36.965168 Å^3
• Polar Surface Area: 65.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.1
• LOG S: -3.13
• Polar Surface Area: 65.78 Å^2
• Rotatable Bonds: 4