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

• ChemBase ID: 645360
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: N12[C@@H](C[C@H](NC(=O)c3ccc(c4ccc(cc4)O)cc3)C1)CN(CC2)C
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)NC(=O)c1ccc(cc1)c1ccc(cc1)O
• InChI: InChI=1S/C21H25N3O2/c1-23-10-11-24-13-18(12-19(24)14-23)22-21(26)17-4-2-15(3-5-17)16-6-8-20(25)9-7-16/h2-9,18-19,25H,10-14H2,1H3,(H,22,26)/t18-,19-/m0/s1
• InChIKey: FZXJQJSMJDXUEJ-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.86345
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7326774
• LogD (pH = 7.4): 0.98416734
• Log P: 2.0439303
• Molar Refractivity: 103.4562 cm^3
• Polarizability: 41.06142 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.12
• LOG S: -2.14
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 3