(3aR,6aS)-2-ethyl-5-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 449962
• Molecular Formular: C15H20N4O4S
• Molecular Mass: 352.4087
• Monoisotopic Mass: 352.12052614
• SMILES: [C@]12([C@H](C(=O)N(C2)CC)CN(C(=O)c2c(nc(s2)NC)C)C1)C(=O)O
• Canonical SMILES: CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)c1sc(nc1C)NC)C(=O)O
• InChI: InChI=1S/C15H20N4O4S/c1-4-18-6-15(13(22)23)7-19(5-9(15)11(18)20)12(21)10-8(2)17-14(16-3)24-10/h9H,4-7H2,1-3H3,(H,16,17)(H,22,23)/t9-,15+/m0/s1
• InChIKey: YBAVHOOGVZNVEQ-BJOHPYRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-2-ethyl-5-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aS)-2-ethyl-5-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-1-oxo-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aS*)-2-ethyl-5-{[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]carbonyl}-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1595426
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.063435
• LogD (pH = 7.4): -3.7631047
• Log P: -0.6949922
• Molar Refractivity: 88.2723 cm^3
• Polarizability: 32.746086 Å^3
• Polar Surface Area: 102.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.85
• LOG S: -2.35
• Polar Surface Area: 102.84 Å^2
• Rotatable Bonds: 4