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

• ChemBase ID: 707642
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@@H](C2)NC(=O)Cc1cn(c2c1cccc2)C
• Canonical SMILES: O=C(Cc1cn(c2c1cccc2)C)N[C@H]1C[C@@H]2N(C1)C(=O)CN(C2=O)C
• InChI: InChI=1S/C19H22N4O3/c1-21-9-12(14-5-3-4-6-15(14)21)7-17(24)20-13-8-16-19(26)22(2)11-18(25)23(16)10-13/h3-6,9,13,16H,7-8,10-11H2,1-2H3,(H,20,24)/t13-,16-/m0/s1
• InChIKey: CHAQHZREQRSDBL-BBRMVZONSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.509826
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.42441553
• LogD (pH = 7.4): -0.42441553
• Log P: -0.42441553
• Molar Refractivity: 95.811 cm^3
• Polarizability: 37.87553 Å^3
• Polar Surface Area: 74.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -1.09
• LOG S: -2.16
• Polar Surface Area: 74.65 Å^2
• Rotatable Bonds: 3