3,5,7-trimethyl-2-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-1H-indole

• ChemBase ID: 454781
• Molecular Formular: C19H25N3O
• Molecular Mass: 311.4213
• Monoisotopic Mass: 311.19976244
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N1CC2N(CC1)CCC2
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C19H25N3O/c1-12-9-13(2)17-16(10-12)14(3)18(20-17)19(23)22-8-7-21-6-4-5-15(21)11-22/h9-10,15,20H,4-8,11H2,1-3H3
• InChIKey: RZKORICPXCHTMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5,7-trimethyl-2-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-1H-indole
• IUPAC Traditional name: 2-{hexahydro-1H-pyrrolo[1,2-a]piperazine-2-carbonyl}-3,5,7-trimethyl-1H-indole
• Synonyms: 2-[(3,5,7-trimethyl-1H-indol-2-yl)carbonyl]octahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.053301
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.150838
• LogD (pH = 7.4): 1.8692342
• Log P: 3.1429496
• Molar Refractivity: 94.2787 cm^3
• Polarizability: 36.64502 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: 1.91
• LOG S: -3.1
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 1