(3aR,6aR)-2-(1-phenylcyclopentanecarbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 569510
• Molecular Formular: C19H24N2O3
• Molecular Mass: 328.40546
• Monoisotopic Mass: 328.17869264
• SMILES: [C@@]12(CN(C(=O)C3(c4ccccc4)CCCC3)C[C@H]1CNC2)C(=O)O
• Canonical SMILES: O=C(C1(CCCC1)c1ccccc1)N1C[C@@H]2[C@](C1)(CNC2)C(=O)O
• InChI: InChI=1S/C19H24N2O3/c22-16(18(8-4-5-9-18)14-6-2-1-3-7-14)21-11-15-10-20-12-19(15,13-21)17(23)24/h1-3,6-7,15,20H,4-5,8-13H2,(H,23,24)/t15-,19-/m1/s1
• InChIKey: RWNROGHALDKYQE-DNVCBOLYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-(1-phenylcyclopentanecarbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-(1-phenylcyclopentanecarbonyl)-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-[(1-phenylcyclopentyl)carbonyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4635453
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8251417
• LogD (pH = 7.4): -0.82196146
• Log P: -0.82197803
• Molar Refractivity: 89.8314 cm^3
• Polarizability: 35.33154 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.32
• LOG S: -3.58
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3