(3aS,6aS)-2-ethyl-1-oxo-5-(5-phenylpentanoyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 517848
• Molecular Formular: C20H26N2O4
• Molecular Mass: 358.43144
• Monoisotopic Mass: 358.18925732
• SMILES: [C@]12([C@H](C(=O)N(C2)CC)CN(C1)C(=O)CCCCc1ccccc1)C(=O)O
• Canonical SMILES: CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)CCCCc1ccccc1)C(=O)O
• InChI: InChI=1S/C20H26N2O4/c1-2-21-13-20(19(25)26)14-22(12-16(20)18(21)24)17(23)11-7-6-10-15-8-4-3-5-9-15/h3-5,8-9,16H,2,6-7,10-14H2,1H3,(H,25,26)/t16-,20+/m0/s1
• InChIKey: CMZAZQRIXATDCA-OXJNMPFZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.247406
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.26531717
• LogD (pH = 7.4): -1.4614022
• Log P: 1.5392487
• Molar Refractivity: 96.8756 cm^3
• Polarizability: 37.53262 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.71
• LOG S: -4.13
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 7