(3aS,6aS)-2-(dimethylcarbamoyl)-5-{[3-(methylsulfanyl)phenyl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 546614
• Molecular Formular: C18H25N3O3S
• Molecular Mass: 363.4744
• Monoisotopic Mass: 363.16166268
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)Cc1cc(SC)ccc1)C(=O)O
• Canonical SMILES: CSc1cccc(c1)CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)N(C)C)C(=O)O
• InChI: InChI=1S/C18H25N3O3S/c1-19(2)17(24)21-10-14-9-20(11-18(14,12-21)16(22)23)8-13-5-4-6-15(7-13)25-3/h4-7,14H,8-12H2,1-3H3,(H,22,23)/t14-,18-/m0/s1
• InChIKey: QAEOIZVWIOSBPC-KSSFIOAISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-(dimethylcarbamoyl)-5-{[3-(methylsulfanyl)phenyl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-(dimethylcarbamoyl)-5-{[3-(methylsulfanyl)phenyl]methyl}-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-[(dimethylamino)carbonyl]-5-[3-(methylthio)benzyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.259013
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5909348
• LogD (pH = 7.4): -1.597423
• Log P: -1.5897623
• Molar Refractivity: 99.7705 cm^3
• Polarizability: 38.407078 Å^3
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.04
• LOG S: -3.59
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 4