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

• ChemBase ID: 710012
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: [C@@]12([C@H](CN(C1)C(=O)c1ccc(C=C)cc1)CN(C2)C1CCCC1)C(=O)O
• Canonical SMILES: C=Cc1ccc(cc1)C(=O)N1C[C@H]2[C@@](C1)(CN(C2)C1CCCC1)C(=O)O
• InChI: InChI=1S/C21H26N2O3/c1-2-15-7-9-16(10-8-15)19(24)23-12-17-11-22(18-5-3-4-6-18)13-21(17,14-23)20(25)26/h2,7-10,17-18H,1,3-6,11-14H2,(H,25,26)/t17-,21-/m0/s1
• InChIKey: YECQPRTVBOTVFY-UWJYYQICSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.224304
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.113248214
• LogD (pH = 7.4): -0.111416906
• Log P: -0.111422665
• Molar Refractivity: 100.6989 cm^3
• Polarizability: 38.624744 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.29
• LOG S: -3.74
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4