(3aR,6aR)-2-[2-(3-chlorophenyl)acetyl]-5-(2-hydroxyethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 763481
• Molecular Formular: C17H21ClN2O4
• Molecular Mass: 352.81264
• Monoisotopic Mass: 352.11898484
• SMILES: [C@]12([C@@H](CN(C1)C(=O)Cc1cc(Cl)ccc1)CN(C2)CCO)C(=O)O
• Canonical SMILES: OCCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)Cc1cccc(c1)Cl)C(=O)O
• InChI: InChI=1S/C17H21ClN2O4/c18-14-3-1-2-12(6-14)7-15(22)20-9-13-8-19(4-5-21)10-17(13,11-20)16(23)24/h1-3,6,13,21H,4-5,7-11H2,(H,23,24)/t13-,17-/m1/s1
• InChIKey: FPULHHBKALHMSP-CXAGYDPISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -2.3095813
• LogD (pH = 7.4): -2.3130457
• Log P: -2.3084602
• Molar Refractivity: 89.7479 cm^3
• Polarizability: 34.93464 Å^3
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.2127578
• H Acceptors: 5
• H Donor: 2

供应商提供(Chembridge)

• Log P: 1.64
• LOG S: -3.17
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 2