(3aS,6aS)-2-[2-(phenylsulfanyl)acetyl]-5-propyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 342451
• Molecular Formular: C18H24N2O3S
• Molecular Mass: 348.45976
• Monoisotopic Mass: 348.15076364
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CSc1ccccc1)CN(C2)CCC)C(=O)O
• Canonical SMILES: CCCN1C[C@@H]2[C@](C1)(CN(C2)C(=O)CSc1ccccc1)C(=O)O
• InChI: InChI=1S/C18H24N2O3S/c1-2-8-19-9-14-10-20(13-18(14,12-19)17(22)23)16(21)11-24-15-6-4-3-5-7-15/h3-7,14H,2,8-13H2,1H3,(H,22,23)/t14-,18-/m0/s1
• InChIKey: ZYWYSLZHESKFPJ-KSSFIOAISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-[2-(phenylsulfanyl)acetyl]-5-propyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-[2-(phenylsulfanyl)acetyl]-5-propyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-[(phenylthio)acetyl]-5-propylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2585967
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.188006
• LogD (pH = 7.4): -1.1869774
• Log P: -1.1864033
• Molar Refractivity: 95.6069 cm^3
• Polarizability: 37.268326 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.85
• LOG S: -4.17
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 6