(3aR,6aR)-2-acetyl-5-[2-(3-ethoxyphenoxy)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 720000
• Molecular Formular: C19H26N2O5
• Molecular Mass: 362.42014
• Monoisotopic Mass: 362.18417194
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C)CN(C2)CCOc1cc(OCC)ccc1)C(=O)O
• Canonical SMILES: CCOc1cccc(c1)OCCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C19H26N2O5/c1-3-25-16-5-4-6-17(9-16)26-8-7-20-10-15-11-21(14(2)22)13-19(15,12-20)18(23)24/h4-6,9,15H,3,7-8,10-13H2,1-2H3,(H,23,24)/t15-,19-/m1/s1
• InChIKey: LCGJUQYIEVJLPD-DNVCBOLYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-acetyl-5-[2-(3-ethoxyphenoxy)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-acetyl-5-[2-(3-ethoxyphenoxy)ethyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-acetyl-5-[2-(3-ethoxyphenoxy)ethyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0396705
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.2142172
• LogD (pH = 7.4): -2.2202857
• Log P: -2.2135682
• Molar Refractivity: 95.6929 cm^3
• Polarizability: 37.453354 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.75
• LOG S: -3.34
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 7