2-ethyl-4-phenyl-9-(1H-pyrrole-3-carbonyl)-2,9-diazaspiro[5.5]undecane

• ChemBase ID: 756530
• Molecular Formular: C22H29N3O
• Molecular Mass: 351.48516
• Monoisotopic Mass: 351.23106256
• SMILES: C(=O)(c1c[nH]cc1)N1CCC2(CC(CN(C2)CC)c2ccccc2)CC1
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)C(=O)c1c[nH]cc1)c1ccccc1
• InChI: InChI=1S/C22H29N3O/c1-2-24-16-20(18-6-4-3-5-7-18)14-22(17-24)9-12-25(13-10-22)21(26)19-8-11-23-15-19/h3-8,11,15,20,23H,2,9-10,12-14,16-17H2,1H3
• InChIKey: MOFUOUGLUMXZRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.70824
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.3653566
• LogD (pH = 7.4): 0.8391118
• Log P: 3.0431507
• Molar Refractivity: 106.5404 cm^3
• Polarizability: 40.727623 Å^3
• Polar Surface Area: 39.34 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: 2.34
• LOG S: -3.76
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 3