(3aS,6aS)-2-cyclobutanecarbonyl-5-[(3-methylthiophen-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 528839
• Molecular Formular: C18H24N2O3S
• Molecular Mass: 348.45976
• Monoisotopic Mass: 348.15076364
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCC1)CN(C2)Cc1c(ccs1)C)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1sccc1C)C(=O)O)C1CCC1
• InChI: InChI=1S/C18H24N2O3S/c1-12-5-6-24-15(12)9-19-7-14-8-20(16(21)13-3-2-4-13)11-18(14,10-19)17(22)23/h5-6,13-14H,2-4,7-11H2,1H3,(H,22,23)/t14-,18-/m0/s1
• InChIKey: RCNXVKSBMNIXJY-KSSFIOAISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-cyclobutanecarbonyl-5-[(3-methylthiophen-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-cyclobutanecarbonyl-5-[(3-methylthiophen-2-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(cyclobutylcarbonyl)-5-[(3-methyl-2-thienyl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9555316
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6904092
• LogD (pH = 7.4): -0.681947
• Log P: -0.6812043
• Molar Refractivity: 92.4728 cm^3
• Polarizability: 35.78047 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.16
• LOG S: -3.58
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4