2-[2-(1H-imidazol-4-yl)ethyl]-8-(1H-pyrrole-2-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 366353
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: N1(C(=O)c2[nH]ccc2)CC2(CN(C(=O)CC2)CCc2nc[nH]c2)CCC1
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCCN(C2)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C19H25N5O2/c25-17-4-7-19(12-23(17)10-5-15-11-20-14-22-15)6-2-9-24(13-19)18(26)16-3-1-8-21-16/h1,3,8,11,14,21H,2,4-7,9-10,12-13H2,(H,20,22)
• InChIKey: SSURDJQQYPBSKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(1H-pyrrole-2-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(1H-pyrrole-2-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(1H-pyrrol-2-ylcarbonyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.015564
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5529588
• LogD (pH = 7.4): 0.18405595
• Log P: 0.236062
• Molar Refractivity: 98.3188 cm^3
• Polarizability: 37.31308 Å^3
• Polar Surface Area: 85.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -1.26
• LOG S: -2.03
• Polar Surface Area: 85.09 Å^2
• Rotatable Bonds: 4