(3aS,6aS)-2-ethyl-5-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 489626
• Molecular Formular: C16H21N3O4S
• Molecular Mass: 351.42064
• Monoisotopic Mass: 351.12527717
• SMILES: [C@]12([C@H](C(=O)N(C2)CC)CN(C1)C(=O)CCc1c(ncs1)C)C(=O)O
• Canonical SMILES: CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)CCc1scnc1C)C(=O)O
• InChI: InChI=1S/C16H21N3O4S/c1-3-18-7-16(15(22)23)8-19(6-11(16)14(18)21)13(20)5-4-12-10(2)17-9-24-12/h9,11H,3-8H2,1-2H3,(H,22,23)/t11-,16+/m0/s1
• InChIKey: KURKYCALLILONY-MEDUHNTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2560477
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7150266
• LogD (pH = 7.4): -3.4374263
• Log P: -0.5477999
• Molar Refractivity: 87.4116 cm^3
• Polarizability: 33.589203 Å^3
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.53
• LOG S: -2.21
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 5