7-(1,2-oxazole-5-carbonyl)-2-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-2,7-diazaspiro[4.5]decane

• ChemBase ID: 509340
• Molecular Formular: C22H25N5O2
• Molecular Mass: 391.4662
• Monoisotopic Mass: 391.20082507
• SMILES: C(=O)(c1oncc1)N1CC2(CN(Cc3n(ccc3)c3cnccc3)CC2)CCC1
• Canonical SMILES: O=C(c1ccno1)N1CCCC2(C1)CCN(C2)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C22H25N5O2/c28-21(20-6-10-24-29-20)26-11-3-7-22(17-26)8-13-25(16-22)15-19-5-2-12-27(19)18-4-1-9-23-14-18/h1-2,4-6,9-10,12,14H,3,7-8,11,13,15-17H2
• InChIKey: BDDZOVTWDMYAHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1,2-oxazole-5-carbonyl)-2-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-(1,2-oxazole-5-carbonyl)-2-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}-2,7-diazaspiro[4.5]decane
• Synonyms: 7-(isoxazol-5-ylcarbonyl)-2-[(1-pyridin-3-yl-1H-pyrrol-2-yl)methyl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.4969617
• LogD (pH = 7.4): 0.3660391
• Log P: 1.4918875
• Molar Refractivity: 121.1165 cm^3
• Polarizability: 42.472797 Å^3
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.18
• LOG S: -3.21
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 4