6-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 382504
• Molecular Formular: C27H31ClN4O
• Molecular Mass: 463.01424
• Monoisotopic Mass: 462.21863931
• SMILES: C12(C(C1)C(=O)NCCCc1ccccc1)CCN(Cc1n(c3ncc(cc3)Cl)ccc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1cccn1c1ccc(cn1)Cl)NCCCc1ccccc1
• InChI: InChI=1S/C27H31ClN4O/c28-22-10-11-25(30-19-22)32-15-5-9-23(32)20-31-16-12-27(13-17-31)18-24(27)26(33)29-14-4-8-21-6-2-1-3-7-21/h1-3,5-7,9-11,15,19,24H,4,8,12-14,16-18,20H2,(H,29,33)
• InChIKey: CEODQHMJRXCGCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: 6-{[1-(5-chloropyridin-2-yl)pyrrol-2-yl]methyl}-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: 6-{[1-(5-chloro-2-pyridinyl)-1H-pyrrol-2-yl]methyl}-N-(3-phenylpropyl)-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.954651
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1147065
• LogD (pH = 7.4): 3.885464
• Log P: 4.8478794
• Molar Refractivity: 143.4829 cm^3
• Polarizability: 51.57704 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.02
• LOG S: -5.84
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8