5-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-1H-indole

• ChemBase ID: 656946
• Molecular Formular: C16H19N3O
• Molecular Mass: 269.34156
• Monoisotopic Mass: 269.15281224
• SMILES: N1(C(=O)c2cc3c([nH]cc3)cc2)CC2N(CC1)CCC2
• Canonical SMILES: O=C(c1ccc2c(c1)cc[nH]2)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C16H19N3O/c20-16(13-3-4-15-12(10-13)5-6-17-15)19-9-8-18-7-1-2-14(18)11-19/h3-6,10,14,17H,1-2,7-9,11H2
• InChIKey: IFISCYDGNNBYLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-1H-indole
• IUPAC Traditional name: 5-{hexahydro-1H-pyrrolo[1,2-a]piperazine-2-carbonyl}-1H-indole
• Synonyms: 2-(1H-indol-5-ylcarbonyl)octahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.915648
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2668833
• LogD (pH = 7.4): 0.4656244
• Log P: 1.6826843
• Molar Refractivity: 79.2776 cm^3
• Polarizability: 31.340328 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 0.89
• LOG S: -1.93
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 1