8-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 762734
• Molecular Formular: C21H31N5O2
• Molecular Mass: 385.50314
• Monoisotopic Mass: 385.24777526
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CN1CCC2(CN(C(=O)C2)CC(C)C)CC1
• Canonical SMILES: CC(CN1CC2(CC1=O)CCN(CC2)Cc1nnc(o1)c1ccc(n1C)C)C
• InChI: InChI=1S/C21H31N5O2/c1-15(2)12-26-14-21(11-19(26)27)7-9-25(10-8-21)13-18-22-23-20(28-18)17-6-5-16(3)24(17)4/h5-6,15H,7-14H2,1-4H3
• InChIKey: MFVVJRJSFDPGCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-{[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-2-isobutyl-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.84682924
• LogD (pH = 7.4): 0.7718279
• Log P: 1.1014194
• Molar Refractivity: 120.9429 cm^3
• Polarizability: 42.166344 Å^3
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.28
• LOG S: -3.1
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 5