(3aR,6aR)-2-(2-hydroxyethyl)-5-[1-(2-phenylethyl)piperidin-4-yl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 778552
• Molecular Formular: C22H33N3O3
• Molecular Mass: 387.51572
• Monoisotopic Mass: 387.25219193
• SMILES: [C@]12([C@@H](CN(C1)C1CCN(CC1)CCc1ccccc1)CN(C2)CCO)C(=O)O
• Canonical SMILES: OCCN1C[C@H]2[C@@](C1)(CN(C2)C1CCN(CC1)CCc1ccccc1)C(=O)O
• InChI: InChI=1S/C22H33N3O3/c26-13-12-24-14-19-15-25(17-22(19,16-24)21(27)28)20-7-10-23(11-8-20)9-6-18-4-2-1-3-5-18/h1-5,19-20,26H,6-17H2,(H,27,28)/t19-,22-/m1/s1
• InChIKey: GENGFZNXKGKMNQ-DENIHFKCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7832603
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -6.278629
• LogD (pH = 7.4): -2.9228206
• Log P: -1.9438617
• Molar Refractivity: 110.7687 cm^3
• Polarizability: 43.239693 Å^3
• Polar Surface Area: 67.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.47
• LOG S: -6.21
• Polar Surface Area: 67.25 Å^2
• Rotatable Bonds: 7