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

• ChemBase ID: 566504
• Molecular Formular: C15H19ClN2O4S
• Molecular Mass: 358.84036
• Monoisotopic Mass: 358.07540578
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)Cc3cc(Cl)ccc3)C1)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)Cc1cccc(c1)Cl)C(=O)O
• InChI: InChI=1S/C15H19ClN2O4S/c1-17-6-12-7-18(10-15(12,9-17)14(19)20)23(21,22)8-11-3-2-4-13(16)5-11/h2-5,12H,6-10H2,1H3,(H,19,20)/t12-,15-/m1/s1
• InChIKey: AVMFVSUMLNNGKC-IUODEOHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-[(3-chlorophenyl)methanesulfonyl]-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-[(3-chlorophenyl)methanesulfonyl]-5-methyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-[(3-chlorobenzyl)sulfonyl]-5-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.950801
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0806255
• LogD (pH = 7.4): -2.098198
• Log P: -2.0804574
• Molar Refractivity: 87.0711 cm^3
• Polarizability: 34.760925 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: 2.08
• LOG S: -5.66
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3