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

• ChemBase ID: 618322
• Molecular Formular: C14H25N3O4S
• Molecular Mass: 331.431
• Monoisotopic Mass: 331.1565773
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)N(C)C)C1)CN(C2)C1CCCC1)C(=O)O
• Canonical SMILES: CN(S(=O)(=O)N1C[C@H]2[C@@](C1)(CN(C2)C1CCCC1)C(=O)O)C
• InChI: InChI=1S/C14H25N3O4S/c1-15(2)22(20,21)17-8-11-7-16(12-5-3-4-6-12)9-14(11,10-17)13(18)19/h11-12H,3-10H2,1-2H3,(H,18,19)/t11-,14-/m0/s1
• InChIKey: WKZDOXUILBHMID-FZMZJTMJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1903825
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.2176085
• LogD (pH = 7.4): -3.2161644
• Log P: -3.2160172
• Molar Refractivity: 82.5112 cm^3
• Polarizability: 33.288227 Å^3
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.05
• LOG S: -4.95
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 2