(3aR,6aR)-2-(2-methoxyethyl)-5-{2-[4-(methylsulfanyl)phenyl]acetyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 327749
• Molecular Formular: C19H26N2O4S
• Molecular Mass: 378.48574
• Monoisotopic Mass: 378.16132832
• SMILES: [C@]12([C@@H](CN(C1)C(=O)Cc1ccc(SC)cc1)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)Cc1ccc(cc1)SC)C(=O)O
• InChI: InChI=1S/C19H26N2O4S/c1-25-8-7-20-10-15-11-21(13-19(15,12-20)18(23)24)17(22)9-14-3-5-16(26-2)6-4-14/h3-6,15H,7-13H2,1-2H3,(H,23,24)/t15-,19-/m1/s1
• InChIKey: MVKOQPMJZHWGSD-DNVCBOLYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-(2-methoxyethyl)-5-{2-[4-(methylsulfanyl)phenyl]acetyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-(2-methoxyethyl)-5-{2-[4-(methylsulfanyl)phenyl]acetyl}-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-(2-methoxyethyl)-5-{[4-(methylthio)phenyl]acetyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2943795
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6426741
• LogD (pH = 7.4): -1.6448085
• Log P: -1.6412654
• Molar Refractivity: 102.4532 cm^3
• Polarizability: 39.810665 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.54
• LOG S: -3.27
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 7