8-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 619833
• Molecular Formular: C19H27N5O3
• Molecular Mass: 373.44938
• Monoisotopic Mass: 373.21138975
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CN1CCC2(CN(C(C(=O)O)C2)C)CC1
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)Cc1nnc(o1)c1ccc(n1C)C
• InChI: InChI=1S/C19H27N5O3/c1-13-4-5-14(23(13)3)17-21-20-16(27-17)11-24-8-6-19(7-9-24)10-15(18(25)26)22(2)12-19/h4-5,15H,6-12H2,1-3H3,(H,25,26)
• InChIKey: QNHIBRLWOJMSHB-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-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-{[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.8580568
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.258948
• LogD (pH = 7.4): -2.6070254
• Log P: -2.263563
• Molar Refractivity: 113.4031 cm^3
• Polarizability: 39.332664 Å^3
• Polar Surface Area: 87.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.25
• LOG S: -3.78
• Polar Surface Area: 87.63 Å^2
• Rotatable Bonds: 4