(3R,7S,8aS)-7-{[(3-chloro-1-benzothiophen-2-yl)methyl]amino}-3-(2-methylpropyl)-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase ID: 793098
• Molecular Formular: C20H24ClN3O2S
• Molecular Mass: 405.94146
• Monoisotopic Mass: 405.1277757
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1c(c2c(s1)cccc2)Cl)CC(C)C
• Canonical SMILES: CC(C[C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1sc2c(c1Cl)cccc2)C
• InChI: InChI=1S/C20H24ClN3O2S/c1-11(2)7-14-20(26)24-10-12(8-15(24)19(25)23-14)22-9-17-18(21)13-5-3-4-6-16(13)27-17/h3-6,11-12,14-15,22H,7-10H2,1-2H3,(H,23,25)/t12-,14+,15-/m0/s1
• InChIKey: KOGFXAVEQMWKPP-CFVMTHIKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,7S,8aS)-7-{[(3-chloro-1-benzothiophen-2-yl)methyl]amino}-3-(2-methylpropyl)-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3R,7S,8aS)-7-{[(3-chloro-1-benzothiophen-2-yl)methyl]amino}-3-(2-methylpropyl)-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
• Synonyms: (3R,7S,8aS)-7-{[(3-chloro-1-benzothien-2-yl)methyl]amino}-3-isobutylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.5908165
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.530859
• LogD (pH = 7.4): 2.2636404
• Log P: 2.9687207
• Molar Refractivity: 106.2491 cm^3
• Polarizability: 42.9744 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.25
• LOG S: -2.28
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4