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

• ChemBase ID: 406245
• Molecular Formular: C21H31N3O3
• Molecular Mass: 373.48914
• Monoisotopic Mass: 373.23654187
• SMILES: [C@]12([C@@H](CN(C1)C1CCN(CC1)Cc1ccccc1)CN(C2)CCO)C(=O)O
• Canonical SMILES: OCCN1C[C@H]2[C@@](C1)(CN(C2)C1CCN(CC1)Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C21H31N3O3/c25-11-10-23-13-18-14-24(16-21(18,15-23)20(26)27)19-6-8-22(9-7-19)12-17-4-2-1-3-5-17/h1-5,18-19,25H,6-16H2,(H,26,27)/t18-,21-/m1/s1
• InChIKey: RECMOMQOJQHJNL-WIYYLYMNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8030534
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -6.295867
• LogD (pH = 7.4): -3.0591424
• Log P: -2.2312562
• Molar Refractivity: 106.0137 cm^3
• Polarizability: 41.472675 Å^3
• Polar Surface Area: 67.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.96
• LOG S: -5.67
• Polar Surface Area: 67.25 Å^2
• Rotatable Bonds: 6