2-(2-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}-4-(pyrimidin-2-yl)phenoxy)acetic acid

• ChemBase ID: 605002
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: c1(cc(c2ncccn2)ccc1OCC(=O)O)CN1CC2N(CC1)CCC2
• Canonical SMILES: OC(=O)COc1ccc(cc1CN1CCN2C(C1)CCC2)c1ncccn1
• InChI: InChI=1S/C20H24N4O3/c25-19(26)14-27-18-5-4-15(20-21-6-2-7-22-20)11-16(18)12-23-9-10-24-8-1-3-17(24)13-23/h2,4-7,11,17H,1,3,8-10,12-14H2,(H,25,26)
• InChIKey: CDQUJXBEHGXPHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}-4-(pyrimidin-2-yl)phenoxy)acetic acid
• IUPAC Traditional name: 2-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-ylmethyl}-4-(pyrimidin-2-yl)phenoxyacetic acid
• Synonyms: [2-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylmethyl)-4-pyrimidin-2-ylphenoxy]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.267856
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.0107474
• LogD (pH = 7.4): -1.0111837
• Log P: -1.0093085
• Molar Refractivity: 112.4852 cm^3
• Polarizability: 40.005527 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.01
• LOG S: -4.82
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 6