(3aR,6aR)-2-(butane-1-sulfonyl)-5-(cyclobutylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 626247
• Molecular Formular: C16H28N2O4S
• Molecular Mass: 344.46952
• Monoisotopic Mass: 344.17697839
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)CCCC)C1)CN(C2)CC1CCC1)C(=O)O
• Canonical SMILES: CCCCS(=O)(=O)N1C[C@@H]2[C@](C1)(CN(C2)CC1CCC1)C(=O)O
• InChI: InChI=1S/C16H28N2O4S/c1-2-3-7-23(21,22)18-10-14-9-17(8-13-5-4-6-13)11-16(14,12-18)15(19)20/h13-14H,2-12H2,1H3,(H,19,20)/t14-,16-/m1/s1
• InChIKey: CJFLGNYHZZGNKL-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-(butane-1-sulfonyl)-5-(cyclobutylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-(butane-1-sulfonyl)-5-(cyclobutylmethyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-(butylsulfonyl)-5-(cyclobutylmethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2912407
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8624527
• LogD (pH = 7.4): -1.8624129
• Log P: -1.8609945
• Molar Refractivity: 88.0703 cm^3
• Polarizability: 35.418922 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: 2.76
• LOG S: -6.14
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 6