N-[(7S,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-methyl-1H-indole-2-carboxamide

• ChemBase ID: 544881
• Molecular Formular: C17H18N4O3
• Molecular Mass: 326.34982
• Monoisotopic Mass: 326.13789046
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N[C@H]1C[C@@H]2N(C(=O)CNC2=O)C1
• Canonical SMILES: O=C1NCC(=O)N2[C@H]1C[C@@H](C2)NC(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C17H18N4O3/c1-20-12-5-3-2-4-10(12)6-13(20)17(24)19-11-7-14-16(23)18-8-15(22)21(14)9-11/h2-6,11,14H,7-9H2,1H3,(H,18,23)(H,19,24)/t11-,14-/m0/s1
• InChIKey: LSISAVMZPWGKGT-FZMZJTMJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7S,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-methyl-1H-indole-2-carboxamide
• IUPAC Traditional name: N-[(7S,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-methylindole-2-carboxamide
• Synonyms: N-[(7S,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-1-methyl-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.251453
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7082566
• LogD (pH = 7.4): -0.70831
• Log P: -0.7082558
• Molar Refractivity: 86.7404 cm^3
• Polarizability: 33.996353 Å^3
• Polar Surface Area: 83.44 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: -2.19
• LOG S: -1.02
• Polar Surface Area: 83.44 Å^2
• Rotatable Bonds: 2