(3S,7S,8aS)-7-{[(5-chlorothiophen-2-yl)methyl]amino}-3-[(1R)-1-hydroxyethyl]-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase ID: 847047
• Molecular Formular: C14H18ClN3O3S
• Molecular Mass: 343.82902
• Monoisotopic Mass: 343.07574013
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1sc(cc1)Cl)[C@H](O)C
• Canonical SMILES: Clc1ccc(s1)CN[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)[C@H](O)C
• InChI: InChI=1S/C14H18ClN3O3S/c1-7(19)12-14(21)18-6-8(4-10(18)13(20)17-12)16-5-9-2-3-11(15)22-9/h2-3,7-8,10,12,16,19H,4-6H2,1H3,(H,17,20)/t7-,8+,10+,12+/m1/s1
• InChIKey: XZKLMSQDFUZTGR-SZDPWXCGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,7S,8aS)-7-{[(5-chlorothiophen-2-yl)methyl]amino}-3-[(1R)-1-hydroxyethyl]-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3S,7S,8aS)-7-{[(5-chlorothiophen-2-yl)methyl]amino}-3-[(1R)-1-hydroxyethyl]-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
• Synonyms: (3S,7S,8aS)-7-{[(5-chloro-2-thienyl)methyl]amino}-3-[(1R)-1-hydroxyethyl]hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.906436
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.3980517
• LogD (pH = 7.4): -0.6679544
• Log P: 0.04600309
• Molar Refractivity: 81.4636 cm^3
• Polarizability: 32.57094 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: 0.77
• LOG S: -1.11
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 4