2-{2-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]phenoxy}acetic acid

• ChemBase ID: 682946
• Molecular Formular: C17H24N2O3
• Molecular Mass: 304.38406
• Monoisotopic Mass: 304.17869264
• SMILES: N1(Cc2c(OCC(=O)O)cccc2)C[C@H]2N(CCC1)CCC2
• Canonical SMILES: OC(=O)COc1ccccc1CN1CCCN2[C@H](C1)CCC2
• InChI: InChI=1S/C17H24N2O3/c20-17(21)13-22-16-7-2-1-5-14(16)11-18-8-4-10-19-9-3-6-15(19)12-18/h1-2,5,7,15H,3-4,6,8-13H2,(H,20,21)/t15-/m0/s1
• InChIKey: CCUCFGLCHSBBGE-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]phenoxy}acetic acid
• IUPAC Traditional name: 2-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]phenoxyacetic acid
• Synonyms: {2-[(9aS)-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-ylmethyl]phenoxy}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3528712
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3811078
• LogD (pH = 7.4): -1.1278722
• Log P: -1.1253092
• Molar Refractivity: 85.2752 cm^3
• Polarizability: 33.364403 Å^3
• Polar Surface Area: 53.01 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: 1.41
• LOG S: -4.69
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5