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

• ChemBase ID: 605664
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: N12[C@H](C(=O)NCC1=O)C[C@H](C2)NC(=O)Cc1c([nH]c2c1cccc2)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2)N[C@@H]1C[C@@H]2N(C1)C(=O)CNC2=O
• InChI: InChI=1S/C18H20N4O3/c1-10-13(12-4-2-3-5-14(12)20-10)7-16(23)21-11-6-15-18(25)19-8-17(24)22(15)9-11/h2-5,11,15,20H,6-9H2,1H3,(H,19,25)(H,21,23)/t11-,15+/m1/s1
• InChIKey: NHERQMCMNVHJKH-ABAIWWIYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.231132
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.67220706
• LogD (pH = 7.4): -0.6722631
• Log P: -0.67220634
• Molar Refractivity: 91.1673 cm^3
• Polarizability: 36.03832 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.29
• LOG S: -3.24
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 3