N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-(1H-pyrazol-4-yl)benzamide

• ChemBase ID: 440370
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: N12[C@@H](C[C@H](NC(=O)c3cc(c4c[nH]nc4)ccc3)C1)CN(CC2)C
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)NC(=O)c1cccc(c1)c1c[nH]nc1
• InChI: InChI=1S/C18H23N5O/c1-22-5-6-23-11-16(8-17(23)12-22)21-18(24)14-4-2-3-13(7-14)15-9-19-20-10-15/h2-4,7,9-10,16-17H,5-6,8,11-12H2,1H3,(H,19,20)(H,21,24)/t16-,17-/m0/s1
• InChIKey: XGVGHUHNPCJSHW-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-(1H-pyrazol-4-yl)benzamide
• IUPAC Traditional name: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-3-(1H-pyrazol-4-yl)benzamide
• Synonyms: N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(1H-pyrazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.434693
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.114525
• LogD (pH = 7.4): -0.3923529
• Log P: 0.87270457
• Molar Refractivity: 95.1627 cm^3
• Polarizability: 37.25386 Å^3
• Polar Surface Area: 64.26 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: 0.31
• LOG S: -3.15
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 3