2-methyl-8-(1H-pyrrole-2-carbonyl)-2,8-diazaspiro[4.5]decane

• ChemBase ID: 329663
• Molecular Formular: C14H21N3O
• Molecular Mass: 247.33604
• Monoisotopic Mass: 247.16846231
• SMILES: C(=O)(N1CCC2(CN(CC2)C)CC1)c1[nH]ccc1
• Canonical SMILES: CN1CCC2(C1)CCN(CC2)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C14H21N3O/c1-16-8-4-14(11-16)5-9-17(10-6-14)13(18)12-3-2-7-15-12/h2-3,7,15H,4-6,8-11H2,1H3
• InChIKey: WIKRSYPSYDGKIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-8-(1H-pyrrole-2-carbonyl)-2,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 2-methyl-8-(1H-pyrrole-2-carbonyl)-2,8-diazaspiro[4.5]decane
• Synonyms: 2-methyl-8-(1H-pyrrol-2-ylcarbonyl)-2,8-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.760813
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.7106605
• LogD (pH = 7.4): -1.3922639
• Log P: 0.6629983
• Molar Refractivity: 72.5017 cm^3
• Polarizability: 27.514591 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 0.27
• LOG S: -2.55
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 1