N-[(7S,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2,3-dihydro-1H-indene-5-carboxamide

• ChemBase ID: 678672
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@H](NC(=O)c1cc3c(cc1)CCC3)C2
• Canonical SMILES: CN1CC(=O)N2[C@H](C1=O)C[C@@H](C2)NC(=O)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C18H21N3O3/c1-20-10-16(22)21-9-14(8-15(21)18(20)24)19-17(23)13-6-5-11-3-2-4-12(11)7-13/h5-7,14-15H,2-4,8-10H2,1H3,(H,19,23)/t14-,15-/m0/s1
• InChIKey: GZVXPUYWZYFPFV-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7S,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2,3-dihydro-1H-indene-5-carboxamide
• IUPAC Traditional name: N-[(7S,8aS)-2-methyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-7-yl]-2,3-dihydro-1H-indene-5-carboxamide
• Synonyms: N-[(7S,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]indane-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.325505
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.28066632
• LogD (pH = 7.4): 0.28066656
• Log P: 0.2806666
• Molar Refractivity: 88.6576 cm^3
• Polarizability: 33.532677 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.04
• LOG S: -2.93
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2