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

• ChemBase ID: 726810
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@H](C2)NC(=O)CCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(N[C@@H]1C[C@@H]2N(C1)C(=O)CNC2=O)CCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H22N4O3/c24-17(7-3-4-12-9-20-15-6-2-1-5-14(12)15)22-13-8-16-19(26)21-10-18(25)23(16)11-13/h1-2,5-6,9,13,16,20H,3-4,7-8,10-11H2,(H,21,26)(H,22,24)/t13-,16+/m1/s1
• InChIKey: QHSVSGHAEWWDFM-CJNGLKHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-4-(1H-indol-3-yl)butanamide
• IUPAC Traditional name: N-[(7R,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-4-(1H-indol-3-yl)butanamide
• Synonyms: N-[(7R,8aS)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-4-(1H-indol-3-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.311014
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.01736899
• LogD (pH = 7.4): 0.017322453
• Log P: 0.017369676
• Molar Refractivity: 95.2196 cm^3
• Polarizability: 37.95628 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.6
• LOG S: -2.3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 5