(3aS,6aS)-2-cyclopentyl-5-(4-oxo-4-phenylbutanoyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 712723
• Molecular Formular: C22H28N2O4
• Molecular Mass: 384.46872
• Monoisotopic Mass: 384.20490739
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CCC(=O)c1ccccc1)CN(C2)C1CCCC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)C1CCCC1)C(=O)O)CCC(=O)c1ccccc1
• InChI: InChI=1S/C22H28N2O4/c25-19(16-6-2-1-3-7-16)10-11-20(26)24-13-17-12-23(18-8-4-5-9-18)14-22(17,15-24)21(27)28/h1-3,6-7,17-18H,4-5,8-15H2,(H,27,28)/t17-,22-/m0/s1
• InChIKey: QRGVZLWJQMIZJZ-JTSKRJEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-cyclopentyl-5-(4-oxo-4-phenylbutanoyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-cyclopentyl-5-(4-oxo-4-phenylbutanoyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-cyclopentyl-5-(4-oxo-4-phenylbutanoyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.15697
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.124722
• LogD (pH = 7.4): -1.1233522
• Log P: -1.1232357
• Molar Refractivity: 105.0525 cm^3
• Polarizability: 40.92045 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.78
• LOG S: -4.38
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 6