(3aR,6aR)-2-(2-hydroxyethyl)-5-[3-(thiophen-2-yl)propanoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 852921
• Molecular Formular: C16H22N2O4S
• Molecular Mass: 338.42188
• Monoisotopic Mass: 338.13002819
• SMILES: [C@]12([C@@H](CN(C1)C(=O)CCc1sccc1)CN(C2)CCO)C(=O)O
• Canonical SMILES: OCCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)CCc1cccs1)C(=O)O
• InChI: InChI=1S/C16H22N2O4S/c19-6-5-17-8-12-9-18(11-16(12,10-17)15(21)22)14(20)4-3-13-2-1-7-23-13/h1-2,7,12,19H,3-6,8-11H2,(H,21,22)/t12-,16-/m1/s1
• InChIKey: MXIFFAOKJZAPDK-MLGOLLRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-(2-hydroxyethyl)-5-[3-(thiophen-2-yl)propanoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-(2-hydroxyethyl)-5-[3-(thiophen-2-yl)propanoyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-(2-hydroxyethyl)-5-[3-(2-thienyl)propanoyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6935384
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.557907
• LogD (pH = 7.4): -2.557692
• Log P: -2.5542443
• Molar Refractivity: 86.588 cm^3
• Polarizability: 33.575058 Å^3
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.24
• LOG S: -2.73
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 6