(3aS,6aS)-2-[3-(methylsulfanyl)propyl]-5-(thiophen-3-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 433105
• Molecular Formular: C16H24N2O2S2
• Molecular Mass: 340.50396
• Monoisotopic Mass: 340.12792002
• SMILES: [C@@]12([C@H](CN(C1)Cc1cscc1)CN(C2)CCCSC)C(=O)O
• Canonical SMILES: CSCCCN1C[C@@H]2[C@](C1)(CN(C2)Cc1cscc1)C(=O)O
• InChI: InChI=1S/C16H24N2O2S2/c1-21-5-2-4-17-8-14-9-18(7-13-3-6-22-10-13)12-16(14,11-17)15(19)20/h3,6,10,14H,2,4-5,7-9,11-12H2,1H3,(H,19,20)/t14-,16-/m0/s1
• InChIKey: UFWRKZNGCGNZFE-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-[3-(methylsulfanyl)propyl]-5-(thiophen-3-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-[3-(methylsulfanyl)propyl]-5-(thiophen-3-ylmethyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-[3-(methylthio)propyl]-5-(3-thienylmethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3240685
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0050163
• LogD (pH = 7.4): -1.2841932
• Log P: -0.8038125
• Molar Refractivity: 93.2134 cm^3
• Polarizability: 36.250637 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.48
• LOG S: -5.87
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 7