(3aR,6aR)-2-acetyl-5-(1-benzothiophen-2-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 698752
• Molecular Formular: C18H20N2O3S
• Molecular Mass: 344.428
• Monoisotopic Mass: 344.11946351
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C)CN(C2)Cc1sc2c(c1)cccc2)C(=O)O
• Canonical SMILES: CC(=O)N1C[C@@H]2[C@](C1)(CN(C2)Cc1cc2c(s1)cccc2)C(=O)O
• InChI: InChI=1S/C18H20N2O3S/c1-12(21)20-8-14-7-19(10-18(14,11-20)17(22)23)9-15-6-13-4-2-3-5-16(13)24-15/h2-6,14H,7-11H2,1H3,(H,22,23)/t14-,18-/m1/s1
• InChIKey: GESLOULMMLECQU-RDTXWAMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-acetyl-5-(1-benzothiophen-2-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-acetyl-5-(1-benzothiophen-2-ylmethyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-acetyl-5-(1-benzothien-2-ylmethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8634994
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3308417
• LogD (pH = 7.4): -1.3245035
• Log P: -1.3235782
• Molar Refractivity: 91.6657 cm^3
• Polarizability: 36.697445 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.25
• LOG S: -4.49
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3