1-methyl-4-(pyrrolidine-1-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 576465
• Molecular Formular: C15H26N4O2
• Molecular Mass: 294.39254
• Monoisotopic Mass: 294.20557609
• SMILES: C(=O)(N1CC2(N(CC1)C)CCC(=O)NCC2)N1CCCC1
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)N1CCCC1
• InChI: InChI=1S/C15H26N4O2/c1-17-10-11-19(14(21)18-8-2-3-9-18)12-15(17)5-4-13(20)16-7-6-15/h2-12H2,1H3,(H,16,20)
• InChIKey: BMOCRQNYMCTTLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(pyrrolidine-1-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 1-methyl-4-(pyrrolidine-1-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 1-methyl-4-(pyrrolidin-1-ylcarbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.748975
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.2834096
• LogD (pH = 7.4): -1.5353136
• Log P: -0.92385125
• Molar Refractivity: 81.0346 cm^3
• Polarizability: 31.274155 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.18
• LOG S: -2.5
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 0