9-[2-methyl-2-(1H-pyrrol-1-yl)propanoyl]-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase ID: 787997
• Molecular Formular: C16H24N4O2
• Molecular Mass: 304.38736
• Monoisotopic Mass: 304.18992603
• SMILES: C(=O)(C(n1cccc1)(C)C)N1CCC2(C(=O)NCCN2)CC1
• Canonical SMILES: O=C(C(n1cccc1)(C)C)N1CCC2(CC1)NCCNC2=O
• InChI: InChI=1S/C16H24N4O2/c1-15(2,20-9-3-4-10-20)14(22)19-11-5-16(6-12-19)13(21)17-7-8-18-16/h3-4,9-10,18H,5-8,11-12H2,1-2H3,(H,17,21)
• InChIKey: JNEFBCMMSCTFNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[2-methyl-2-(1H-pyrrol-1-yl)propanoyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC Traditional name: 9-[2-methyl-2-(pyrrol-1-yl)propanoyl]-1,4,9-triazaspiro[5.5]undecan-5-one
• Synonyms: 9-[2-methyl-2-(1H-pyrrol-1-yl)propanoyl]-1,4,9-triazaspiro[5.5]undecan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.232758
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7000926
• LogD (pH = 7.4): -0.21871442
• Log P: -0.008173896
• Molar Refractivity: 83.6516 cm^3
• Polarizability: 32.630157 Å^3
• Polar Surface Area: 66.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.03
• LOG S: -2.76
• Polar Surface Area: 66.37 Å^2
• Rotatable Bonds: 2