(3S,7S,8aS)-7-[(1-benzothiophen-2-ylmethyl)amino]-3-(propan-2-yl)-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase ID: 823465
• Molecular Formular: C19H23N3O2S
• Molecular Mass: 357.46982
• Monoisotopic Mass: 357.15109799
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1sc2c(c1)cccc2)C(C)C
• Canonical SMILES: CC([C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1cc2c(s1)cccc2)C
• InChI: InChI=1S/C19H23N3O2S/c1-11(2)17-19(24)22-10-13(8-15(22)18(23)21-17)20-9-14-7-12-5-3-4-6-16(12)25-14/h3-7,11,13,15,17,20H,8-10H2,1-2H3,(H,21,23)/t13-,15-,17-/m0/s1
• InChIKey: DMBSGEAUAHWTDV-QRTARXTBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.241337
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.91809034
• LogD (pH = 7.4): 0.6880829
• Log P: 1.9980612
• Molar Refractivity: 96.7663 cm^3
• Polarizability: 39.231766 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: 2.96
• LOG S: -2.1
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3