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

• ChemBase ID: 538672
• 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)CCC
• Canonical SMILES: CCC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1sc2c(c1Cl)cccc2
• InChI: InChI=1S/C19H22ClN3O2S/c1-2-5-13-19(25)23-10-11(8-14(23)18(24)22-13)21-9-16-17(20)12-6-3-4-7-15(12)26-16/h3-4,6-7,11,13-14,21H,2,5,8-10H2,1H3,(H,22,24)/t11-,13-,14-/m0/s1
• InChIKey: GIDDTTJOIXOGLQ-UBHSHLNASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.532424
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.24386436
• LogD (pH = 7.4): 1.9765757
• Log P: 2.6817017
• Molar Refractivity: 101.7005 cm^3
• Polarizability: 41.13607 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: 3.85
• LOG S: -2.54
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3