5-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-2-methoxybenzoic acid

• ChemBase ID: 860860
• Molecular Formular: C17H24N2O3
• Molecular Mass: 304.38406
• Monoisotopic Mass: 304.17869264
• SMILES: c1(C(=O)O)c(ccc(c1)CN1C[C@H]2N(CCC1)CCC2)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN1CCCN2[C@H](C1)CCC2
• InChI: InChI=1S/C17H24N2O3/c1-22-16-6-5-13(10-15(16)17(20)21)11-18-7-3-9-19-8-2-4-14(19)12-18/h5-6,10,14H,2-4,7-9,11-12H2,1H3,(H,20,21)/t14-/m0/s1
• InChIKey: CNLAAOGQRWBQQI-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4688036
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0022936
• LogD (pH = 7.4): -0.9446095
• Log P: -0.94457436
• Molar Refractivity: 86.4468 cm^3
• Polarizability: 33.33743 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.57
• LOG S: -2.76
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4