7-cyclopentyl-2-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 583926
• Molecular Formular: C19H31N5O
• Molecular Mass: 345.48234
• Monoisotopic Mass: 345.25286064
• SMILES: c1(n(cnn1)C(C)C)CN1CC2(C(=O)N(C3CCCC3)CCC2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)Cc1nncn1C(C)C)C1CCCC1
• InChI: InChI=1S/C19H31N5O/c1-15(2)24-14-20-21-17(24)12-22-11-9-19(13-22)8-5-10-23(18(19)25)16-6-3-4-7-16/h14-16H,3-13H2,1-2H3
• InChIKey: TZZMFQJVCKJSSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-cyclopentyl-2-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-cyclopentyl-2-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-cyclopentyl-2-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.96222675
• LogD (pH = 7.4): 0.74116427
• Log P: 1.2125573
• Molar Refractivity: 100.1889 cm^3
• Polarizability: 38.039177 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.25
• LOG S: -3.64
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4