2-cyclopropyl-4-phenyl-9-(1H-pyrrole-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 681154
• Molecular Formular: C23H27N3O2
• Molecular Mass: 377.47938
• Monoisotopic Mass: 377.21032712
• SMILES: N1(C(=O)C(CC2(C1)CCN(C(=O)c1c[nH]cc1)CC2)c1ccccc1)C1CC1
• Canonical SMILES: O=C1C(CC2(CN1C1CC1)CCN(CC2)C(=O)c1c[nH]cc1)c1ccccc1
• InChI: InChI=1S/C23H27N3O2/c27-21(18-8-11-24-15-18)25-12-9-23(10-13-25)14-20(17-4-2-1-3-5-17)22(28)26(16-23)19-6-7-19/h1-5,8,11,15,19-20,24H,6-7,9-10,12-14,16H2
• InChIKey: JQBPBOUKADTGQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-4-phenyl-9-(1H-pyrrole-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-cyclopropyl-4-phenyl-9-(1H-pyrrole-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-cyclopropyl-4-phenyl-9-(1H-pyrrol-3-ylcarbonyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.708236
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3780203
• LogD (pH = 7.4): 2.3780205
• Log P: 2.3780205
• Molar Refractivity: 108.7314 cm^3
• Polarizability: 41.585255 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.16
• LOG S: -2.94
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3