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

• ChemBase ID: 845746
• Molecular Formular: C29H26N4O3
• Molecular Mass: 478.54174
• Monoisotopic Mass: 478.20049071
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1ccc(cc1)c1ccccc1)C2)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C29H26N4O3/c34-27(20-12-10-19(11-13-20)18-6-2-1-3-7-18)31-22-15-26-28(35)32-25(29(36)33(26)17-22)14-21-16-30-24-9-5-4-8-23(21)24/h1-13,16,22,25-26,30H,14-15,17H2,(H,31,34)(H,32,35)/t22-,25-,26-/m0/s1
• InChIKey: RAWDDJPMRDJNPN-HRNNMHKYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.153
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.020382
• LogD (pH = 7.4): 3.020315
• Log P: 3.020383
• Molar Refractivity: 136.2153 cm^3
• Polarizability: 54.61692 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: 3.68
• LOG S: -4.89
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 5