(2S)-N-[(7S,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2,3-dihydro-1H-indole-2-carboxamide

• ChemBase ID: 681586
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@H](NC(=O)[C@H]1Nc3c(C1)cccc3)C2
• Canonical SMILES: O=C([C@@H]1Cc2c(N1)cccc2)N[C@@H]1CN2[C@@H](C1)C(=O)N(CC2=O)C
• InChI: InChI=1S/C17H20N4O3/c1-20-9-15(22)21-8-11(7-14(21)17(20)24)18-16(23)13-6-10-4-2-3-5-12(10)19-13/h2-5,11,13-14,19H,6-9H2,1H3,(H,18,23)/t11-,13-,14-/m0/s1
• InChIKey: QRTPTCIOUAFBPO-UBHSHLNASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[(7S,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2,3-dihydro-1H-indole-2-carboxamide
• IUPAC Traditional name: (2S)-N-[(7S,8aS)-2-methyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-7-yl]-2,3-dihydro-1H-indole-2-carboxamide
• Synonyms: (2S)-N-[(7S,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]indoline-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.145506
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.182022
• LogD (pH = 7.4): -1.181996
• Log P: -1.1819956
• Molar Refractivity: 87.8535 cm^3
• Polarizability: 33.21646 Å^3
• Polar Surface Area: 81.75 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: -2.11
• LOG S: -1.1
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 2