(3aS,6aS)-2-(2-hydroxyethyl)-5-{[4-(propan-2-yl)phenyl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 454038
• Molecular Formular: C19H28N2O3
• Molecular Mass: 332.43722
• Monoisotopic Mass: 332.20999277
• SMILES: [C@]12([C@@H](CN(C1)Cc1ccc(cc1)C(C)C)CN(C2)CCO)C(=O)O
• Canonical SMILES: OCCN1C[C@H]2[C@@](C1)(CN(C2)Cc1ccc(cc1)C(C)C)C(=O)O
• InChI: InChI=1S/C19H28N2O3/c1-14(2)16-5-3-15(4-6-16)9-21-11-17-10-20(7-8-22)12-19(17,13-21)18(23)24/h3-6,14,17,22H,7-13H2,1-2H3,(H,23,24)/t17-,19-/m1/s1
• InChIKey: HWIINHMADDOBAB-IEBWSBKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-(2-hydroxyethyl)-5-{[4-(propan-2-yl)phenyl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-(2-hydroxyethyl)-5-[(4-isopropylphenyl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(2-hydroxyethyl)-5-(4-isopropylbenzyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.6943333
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.1805334
• LogD (pH = 7.4): -1.4767038
• Log P: -1.0437449
• Molar Refractivity: 94.7534 cm^3
• Polarizability: 36.91187 Å^3
• Polar Surface Area: 64.01 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: 2.75
• LOG S: -6.04
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 6