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

• ChemBase ID: 816802
• Molecular Formular: C19H22ClN3O2S
• Molecular Mass: 391.91488
• Monoisotopic Mass: 391.11212564
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1c(c2c(s1)cccc2)Cl)C(C)C
• Canonical SMILES: CC([C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1sc2c(c1Cl)cccc2)C
• InChI: InChI=1S/C19H22ClN3O2S/c1-10(2)17-19(25)23-9-11(7-13(23)18(24)22-17)21-8-15-16(20)12-5-3-4-6-14(12)26-15/h3-6,10-11,13,17,21H,7-9H2,1-2H3,(H,22,24)/t11-,13-,17+/m0/s1
• InChIKey: ZGTXIKLSKJBLHG-PLQHRBFRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.495754
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.16428348
• LogD (pH = 7.4): 1.8969519
• Log P: 2.6021059
• Molar Refractivity: 101.5711 cm^3
• Polarizability: 41.13607 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.72
• LOG S: -2.07
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3