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

• ChemBase ID: 773265
• Molecular Formular: C14H21N3O4S2
• Molecular Mass: 359.46424
• Monoisotopic Mass: 359.09734817
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1nc(sc1)CC)C(=O)O
• Canonical SMILES: CCc1scc(n1)CN1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C14H21N3O4S2/c1-3-12-15-11(7-22-12)6-16-4-10-5-17(23(2,20)21)9-14(10,8-16)13(18)19/h7,10H,3-6,8-9H2,1-2H3,(H,18,19)/t10-,14-/m1/s1
• InChIKey: KZYYPRGJUDDYFW-QMTHXVAHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-methanesulfonyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-5-(methylsulfonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1486433
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.2172215
• LogD (pH = 7.4): -3.504874
• Log P: -3.2164917
• Molar Refractivity: 85.8963 cm^3
• Polarizability: 34.32747 Å^3
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.6
• LOG S: -4.4
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 4