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

• ChemBase ID: 515395
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: C(=O)(c1n(ccc1)C)N1CC2(CN(C(=O)CC2)CCc2nc[nH]c2)CCC1
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCCN(C2)C(=O)c1cccn1C
• InChI: InChI=1S/C20H27N5O2/c1-23-9-2-4-17(23)19(27)25-10-3-7-20(14-25)8-5-18(26)24(13-20)11-6-16-12-21-15-22-16/h2,4,9,12,15H,3,5-8,10-11,13-14H2,1H3,(H,21,22)
• InChIKey: QAGUNTAPJLMOOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101818
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.32928276
• LogD (pH = 7.4): 0.40773222
• Log P: 0.45973808
• Molar Refractivity: 103.2155 cm^3
• Polarizability: 39.069954 Å^3
• Polar Surface Area: 74.23 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: -0.8
• LOG S: -2.52
• Polar Surface Area: 74.23 Å^2
• Rotatable Bonds: 4