N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-hydroxy-4-methoxybenzamide

• ChemBase ID: 320060
• Molecular Formular: C16H23N3O3
• Molecular Mass: 305.37212
• Monoisotopic Mass: 305.17394161
• SMILES: c1(C(=O)N[C@H]2C[C@@H]3N(C2)CCN(C3)C)c(cc(cc1)OC)O
• Canonical SMILES: COc1ccc(c(c1)O)C(=O)N[C@@H]1CN2[C@@H](C1)CN(CC2)C
• InChI: InChI=1S/C16H23N3O3/c1-18-5-6-19-9-11(7-12(19)10-18)17-16(21)14-4-3-13(22-2)8-15(14)20/h3-4,8,11-12,20H,5-7,9-10H2,1-2H3,(H,17,21)/t11-,12-/m0/s1
• InChIKey: SGWAOXQZKGYTTA-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-hydroxy-4-methoxybenzamide
• IUPAC Traditional name: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-2-hydroxy-4-methoxybenzamide
• Synonyms: 2-hydroxy-4-methoxy-N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9316106
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8008999
• LogD (pH = 7.4): -0.1394802
• Log P: 0.20306878
• Molar Refractivity: 84.7832 cm^3
• Polarizability: 32.622192 Å^3
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.87
• LOG S: -1.59
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 3