8-(2-methyl-1H-pyrrole-3-carbonyl)-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 369554
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C3)CCCc3ccccc3)CC2)c([nH]cc1)C
• Canonical SMILES: O=C1CC2(CN1CCCc1ccccc1)CCN(CC2)C(=O)c1cc[nH]c1C
• InChI: InChI=1S/C23H29N3O2/c1-18-20(9-12-24-18)22(28)25-14-10-23(11-15-25)16-21(27)26(17-23)13-5-8-19-6-3-2-4-7-19/h2-4,6-7,9,12,24H,5,8,10-11,13-17H2,1H3
• InChIKey: FXLYLVMTKUJYPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2-methyl-1H-pyrrole-3-carbonyl)-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-(2-methyl-1H-pyrrole-3-carbonyl)-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-[(2-methyl-1H-pyrrol-3-yl)carbonyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.022333
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.448361
• LogD (pH = 7.4): 2.4483614
• Log P: 2.4483614
• Molar Refractivity: 111.368 cm^3
• Polarizability: 42.238117 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.02
• LOG S: -3.69
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 5