3-[3-(trimethyl-1H-pyrazol-1-yl)propanoyl]-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase ID: 562472
• Molecular Formular: C19H30N4O2
• Molecular Mass: 346.4671
• Monoisotopic Mass: 346.23687622
• SMILES: n1(nc(c(c1C)C)C)CCC(=O)N1CCC2(CC1)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CCN(CC2)C(=O)CCn1nc(c(c1C)C)C
• InChI: InChI=1S/C19H30N4O2/c1-14-15(2)21-23(16(14)3)11-5-18(25)22-12-8-19(9-13-22)6-4-17(24)20-10-7-19/h4-13H2,1-3H3,(H,20,24)
• InChIKey: MDWLFZLQNOOCGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(trimethyl-1H-pyrazol-1-yl)propanoyl]-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 3-[3-(trimethylpyrazol-1-yl)propanoyl]-3,9-diazaspiro[5.6]dodecan-10-one
• Synonyms: 3-[3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanoyl]-3,9-diazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.58893
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.54769653
• LogD (pH = 7.4): 0.5503587
• Log P: 0.5503928
• Molar Refractivity: 109.1638 cm^3
• Polarizability: 37.337444 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.74
• LOG S: -2.36
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 3