3-(4-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}-1H-pyrazol-1-yl)propanoic acid

• ChemBase ID: 432455
• Molecular Formular: C14H22N4O2
• Molecular Mass: 278.35008
• Monoisotopic Mass: 278.17427596
• SMILES: c1(cn(nc1)CCC(=O)O)CN1CC2N(CC1)CCC2
• Canonical SMILES: OC(=O)CCn1ncc(c1)CN1CCN2C(C1)CCC2
• InChI: InChI=1S/C14H22N4O2/c19-14(20)3-5-18-10-12(8-15-18)9-16-6-7-17-4-1-2-13(17)11-16/h8,10,13H,1-7,9,11H2,(H,19,20)
• InChIKey: NAUHKHNDEIITKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}-1H-pyrazol-1-yl)propanoic acid
• IUPAC Traditional name: 3-(4-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-ylmethyl}pyrazol-1-yl)propanoic acid
• Synonyms: 3-[4-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylmethyl)-1H-pyrazol-1-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6977737
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3663142
• LogD (pH = 7.4): -2.362983
• Log P: -2.3615992
• Molar Refractivity: 87.5494 cm^3
• Polarizability: 29.512106 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.7
• LOG S: -2.7
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 5