N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-3,5,7-trimethyl-1H-indole-2-carboxamide

• ChemBase ID: 355659
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N[C@H]1C[C@@H]2N(C1)CCN(C2)C
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)NC(=O)c1[nH]c2c(c1C)cc(cc2C)C
• InChI: InChI=1S/C20H28N4O/c1-12-7-13(2)18-17(8-12)14(3)19(22-18)20(25)21-15-9-16-11-23(4)5-6-24(16)10-15/h7-8,15-16,22H,5-6,9-11H2,1-4H3,(H,21,25)/t15-,16-/m0/s1
• InChIKey: QLQUFQKCYLFOSZ-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-3,5,7-trimethyl-1H-indole-2-carboxamide
• IUPAC Traditional name: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-3,5,7-trimethyl-1H-indole-2-carboxamide
• Synonyms: 3,5,7-trimethyl-N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.088729
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.53210557
• LogD (pH = 7.4): 1.1806306
• Log P: 2.4803226
• Molar Refractivity: 102.4267 cm^3
• Polarizability: 40.013187 Å^3
• Polar Surface Area: 51.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.58
• LOG S: -3.89
• Polar Surface Area: 51.37 Å^2
• Rotatable Bonds: 2