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

• ChemBase ID: 732872
• Molecular Formular: C14H19N3O3S
• Molecular Mass: 309.38396
• Monoisotopic Mass: 309.11471248
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1sccc1)[C@@H](O)C
• Canonical SMILES: C[C@@H]([C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1cccs1)O
• InChI: InChI=1S/C14H19N3O3S/c1-8(18)12-14(20)17-7-9(5-11(17)13(19)16-12)15-6-10-3-2-4-21-10/h2-4,8-9,11-12,15,18H,5-7H2,1H3,(H,16,19)/t8-,9-,11-,12+/m0/s1
• InChIKey: SVCXVUQLDVDOSC-FSZOTQKASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.755311
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.3948724
• LogD (pH = 7.4): -1.7113116
• Log P: -0.61535186
• Molar Refractivity: 77.4989 cm^3
• Polarizability: 30.581802 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.01
• LOG S: 0.36
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 4