(3aS,6aS)-2-methyl-5-[3-(methylcarbamoyl)benzenesulfonyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 828982
• Molecular Formular: C16H21N3O5S
• Molecular Mass: 367.42004
• Monoisotopic Mass: 367.12019179
• SMILES: S(=O)(=O)(N1C[C@@]2([C@H](C1)CN(C2)C)C(=O)O)c1cc(C(=O)NC)ccc1
• Canonical SMILES: CNC(=O)c1cccc(c1)S(=O)(=O)N1C[C@H]2[C@@](C1)(CN(C2)C)C(=O)O
• InChI: InChI=1S/C16H21N3O5S/c1-17-14(20)11-4-3-5-13(6-11)25(23,24)19-8-12-7-18(2)9-16(12,10-19)15(21)22/h3-6,12H,7-10H2,1-2H3,(H,17,20)(H,21,22)/t12-,16-/m0/s1
• InChIKey: LTOPIANEEQZTCR-LRDDRELGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-methyl-5-[3-(methylcarbamoyl)benzenesulfonyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-methyl-5-[3-(methylcarbamoyl)benzenesulfonyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-methyl-5-({3-[(methylamino)carbonyl]phenyl}sulfonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.436753
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.3730032
• LogD (pH = 7.4): -3.3938258
• Log P: -3.373392
• Molar Refractivity: 91.654 cm^3
• Polarizability: 35.70867 Å^3
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.64
• LOG S: -2.42
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 3