(3aS,6aS)-2-acetyl-5-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 710894
• Molecular Formular: C18H26N2O3S
• Molecular Mass: 350.47564
• Monoisotopic Mass: 350.1664137
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C)CN(C2)Cc1sc(cc1)CC(C)C)C(=O)O
• Canonical SMILES: CC(Cc1ccc(s1)CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)C)C(=O)O)C
• InChI: InChI=1S/C18H26N2O3S/c1-12(2)6-15-4-5-16(24-15)9-19-7-14-8-20(13(3)21)11-18(14,10-19)17(22)23/h4-5,12,14H,6-11H2,1-3H3,(H,22,23)/t14-,18-/m0/s1
• InChIKey: CQVOVGOJXOKVFY-KSSFIOAISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-acetyl-5-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-acetyl-5-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-acetyl-5-[(5-isobutyl-2-thienyl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.786845
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6026225
• LogD (pH = 7.4): -0.59863037
• Log P: -0.59704185
• Molar Refractivity: 94.1613 cm^3
• Polarizability: 36.501595 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.64
• LOG S: -4.01
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5