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

• ChemBase ID: 850662
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: c1(c(n(c(c1)C#N)C)C)CN1CCC2(C(C(=O)O)CC(=O)N2)CC1
• Canonical SMILES: N#Cc1cc(c(n1C)C)CN1CCC2(CC1)NC(=O)CC2C(=O)O
• InChI: InChI=1S/C17H22N4O3/c1-11-12(7-13(9-18)20(11)2)10-21-5-3-17(4-6-21)14(16(23)24)8-15(22)19-17/h7,14H,3-6,8,10H2,1-2H3,(H,19,22)(H,23,24)
• InChIKey: PWXDYJNDKBJBMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(5-cyano-1,2-dimethyl-1H-pyrrol-3-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-[(5-cyano-1,2-dimethylpyrrol-3-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-[(5-cyano-1,2-dimethyl-1H-pyrrol-3-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6554863
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.9768715
• LogD (pH = 7.4): -3.0124693
• Log P: -2.9745667
• Molar Refractivity: 88.7014 cm^3
• Polarizability: 33.646748 Å^3
• Polar Surface Area: 98.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.73
• LOG S: -2.56
• Polar Surface Area: 98.36 Å^2
• Rotatable Bonds: 3