(3S,7S,8aS)-7-{[(2-chlorophenyl)methyl]amino}-3-(1H-indol-3-ylmethyl)-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase ID: 563081
• Molecular Formular: C23H23ClN4O2
• Molecular Mass: 422.90732
• Monoisotopic Mass: 422.15095368
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1c(Cl)cccc1)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C1[C@@H](NC(=O)[C@H]2N1C[C@H](C2)NCc1ccccc1Cl)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H23ClN4O2/c24-18-7-3-1-5-14(18)11-25-16-10-21-22(29)27-20(23(30)28(21)13-16)9-15-12-26-19-8-4-2-6-17(15)19/h1-8,12,16,20-21,25-26H,9-11,13H2,(H,27,29)/t16-,20-,21-/m0/s1
• InChIKey: VEXZNQKRKTZGLH-NDXORKPFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,7S,8aS)-7-{[(2-chlorophenyl)methyl]amino}-3-(1H-indol-3-ylmethyl)-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3S,7S,8aS)-7-{[(2-chlorophenyl)methyl]amino}-3-(1H-indol-3-ylmethyl)-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
• Synonyms: (3S,7S,8aS)-7-[(2-chlorobenzyl)amino]-3-(1H-indol-3-ylmethyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.681977
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.06712378
• LogD (pH = 7.4): 1.666169
• Log P: 2.4612348
• Molar Refractivity: 115.1568 cm^3
• Polarizability: 46.043365 Å^3
• Polar Surface Area: 77.23 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: 3.13
• LOG S: -2.43
• Polar Surface Area: 77.23 Å^2
• Rotatable Bonds: 5