2-{5-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-2-methoxyphenoxy}acetic acid

• ChemBase ID: 510743
• Molecular Formular: C18H26N2O4
• Molecular Mass: 334.41004
• Monoisotopic Mass: 334.18925732
• SMILES: N1(C[C@H]2N(CCC1)CCC2)Cc1cc(OCC(=O)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(=O)O)CN1CCCN2[C@H](C1)CCC2
• InChI: InChI=1S/C18H26N2O4/c1-23-16-6-5-14(10-17(16)24-13-18(21)22)11-19-7-3-9-20-8-2-4-15(20)12-19/h5-6,10,15H,2-4,7-9,11-13H2,1H3,(H,21,22)/t15-/m0/s1
• InChIKey: GLXSEFZPWQSNOP-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-2-methoxyphenoxy}acetic acid
• IUPAC Traditional name: 5-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-2-methoxyphenoxyacetic acid
• Synonyms: {5-[(9aS)-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-ylmethyl]-2-methoxyphenoxy}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1164634
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3412467
• LogD (pH = 7.4): -1.2819396
• Log P: -1.2819343
• Molar Refractivity: 91.7384 cm^3
• Polarizability: 35.892838 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.23
• LOG S: -4.76
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 6