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

• ChemBase ID: 416151
• Molecular Formular: C17H26N2O4S2
• Molecular Mass: 386.52934
• Monoisotopic Mass: 386.13339932
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1sc(cc1)CCCC)C(=O)O
• Canonical SMILES: CCCCc1ccc(s1)CN1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C17H26N2O4S2/c1-3-4-5-14-6-7-15(24-14)10-18-8-13-9-19(25(2,22)23)12-17(13,11-18)16(20)21/h6-7,13H,3-5,8-12H2,1-2H3,(H,20,21)/t13-,17-/m1/s1
• InChIKey: KKUQYOCBYCTEAW-CXAGYDPISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4801033
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9451548
• LogD (pH = 7.4): -0.952389
• Log P: -0.94311047
• Molar Refractivity: 97.8147 cm^3
• Polarizability: 38.81089 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.92
• LOG S: -6.58
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 6