9-(2-methyl-1H-pyrrole-3-carbonyl)-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 691210
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCc3cnccc3)CC2)c([nH]cc1)C
• Canonical SMILES: O=C1CCC2(CN1CCc1cccnc1)CCN(CC2)C(=O)c1cc[nH]c1C
• InChI: InChI=1S/C22H28N4O2/c1-17-19(5-11-24-17)21(28)25-13-8-22(9-14-25)7-4-20(27)26(16-22)12-6-18-3-2-10-23-15-18/h2-3,5,10-11,15,24H,4,6-9,12-14,16H2,1H3
• InChIKey: MPTGEFQPHFSOBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2-methyl-1H-pyrrole-3-carbonyl)-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(2-methyl-1H-pyrrole-3-carbonyl)-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(2-methyl-1H-pyrrol-3-yl)carbonyl]-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.022334
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1398082
• LogD (pH = 7.4): 1.2293836
• Log P: 1.2306889
• Molar Refractivity: 109.2111 cm^3
• Polarizability: 41.342297 Å^3
• Polar Surface Area: 69.3 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: 0.33
• LOG S: -2.27
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4