N-[2-(2-methoxyphenyl)ethyl]-6-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 355767
• Molecular Formular: C26H31N5O2
• Molecular Mass: 445.55664
• Monoisotopic Mass: 445.24777526
• SMILES: C12(C(C1)C(=O)NCCc1c(OC)cccc1)CCN(Cc1n(c3ncccn3)ccc1)CC2
• Canonical SMILES: COc1ccccc1CCNC(=O)C1CC21CCN(CC2)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C26H31N5O2/c1-33-23-8-3-2-6-20(23)9-14-27-24(32)22-18-26(22)10-16-30(17-11-26)19-21-7-4-15-31(21)25-28-12-5-13-29-25/h2-8,12-13,15,22H,9-11,14,16-19H2,1H3,(H,27,32)
• InChIKey: MQLICNNRWULLKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-methoxyphenyl)ethyl]-6-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: N-[2-(2-methoxyphenyl)ethyl]-6-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: N-[2-(2-methoxyphenyl)ethyl]-6-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.71029
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.36037505
• LogD (pH = 7.4): 2.1343386
• Log P: 3.0200856
• Molar Refractivity: 138.994 cm^3
• Polarizability: 49.499535 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.86
• LOG S: -4.44
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7