(3R,7S,8aS)-7-[(1,3-benzothiazol-2-ylmethyl)amino]-3-(hydroxymethyl)-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase ID: 390162
• Molecular Formular: C16H18N4O3S
• Molecular Mass: 346.40412
• Monoisotopic Mass: 346.10996146
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1nc2c(s1)cccc2)CO
• Canonical SMILES: OC[C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1nc2c(s1)cccc2
• InChI: InChI=1S/C16H18N4O3S/c21-8-11-16(23)20-7-9(5-12(20)15(22)19-11)17-6-14-18-10-3-1-2-4-13(10)24-14/h1-4,9,11-12,17,21H,5-8H2,(H,19,22)/t9-,11+,12-/m0/s1
• InChIKey: CLDCZUOYWPZVGX-WCQGTBRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,7S,8aS)-7-[(1,3-benzothiazol-2-ylmethyl)amino]-3-(hydroxymethyl)-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3R,7S,8aS)-7-[(1,3-benzothiazol-2-ylmethyl)amino]-3-(hydroxymethyl)-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
• Synonyms: (3R,7S,8aS)-7-[(1,3-benzothiazol-2-ylmethyl)amino]-3-(hydroxymethyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.42016
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.6753175
• LogD (pH = 7.4): -1.0644811
• Log P: -0.73141587
• Molar Refractivity: 86.5879 cm^3
• Polarizability: 35.33605 Å^3
• Polar Surface Area: 94.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.004
• LOG S: -0.003
• Polar Surface Area: 94.56 Å^2
• Rotatable Bonds: 4