(3aS,6aS)-2-cyclohexyl-5-(ethanesulfonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 571888
• Molecular Formular: C15H26N2O4S
• Molecular Mass: 330.44294
• Monoisotopic Mass: 330.16132832
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)CC)C1)CN(C2)C1CCCCC1)C(=O)O
• Canonical SMILES: CCS(=O)(=O)N1C[C@H]2[C@@](C1)(CN(C2)C1CCCCC1)C(=O)O
• InChI: InChI=1S/C15H26N2O4S/c1-2-22(20,21)17-9-12-8-16(13-6-4-3-5-7-13)10-15(12,11-17)14(18)19/h12-13H,2-11H2,1H3,(H,18,19)/t12-,15-/m0/s1
• InChIKey: DDFRKRQLOQEBMA-WFASDCNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-cyclohexyl-5-(ethanesulfonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-cyclohexyl-5-(ethanesulfonyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-cyclohexyl-5-(ethylsulfonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2336693
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.255543
• LogD (pH = 7.4): -2.2537796
• Log P: -2.2537198
• Molar Refractivity: 83.4165 cm^3
• Polarizability: 33.588154 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.29
• LOG S: -5.63
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3