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

• ChemBase ID: 757249
• Molecular Formular: C18H23ClN2O4
• Molecular Mass: 366.83922
• Monoisotopic Mass: 366.13463491
• SMILES: [C@]12([C@@H](CN(C1)C(=O)Cc1c(Cl)cccc1)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)Cc1ccccc1Cl)C(=O)O
• InChI: InChI=1S/C18H23ClN2O4/c1-25-7-6-20-9-14-10-21(12-18(14,11-20)17(23)24)16(22)8-13-4-2-3-5-15(13)19/h2-5,14H,6-12H2,1H3,(H,23,24)/t14-,18-/m1/s1
• InChIKey: AZVAECYIGMYXPB-RDTXWAMCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 94.4991 cm^3
• Polarizability: 36.83747 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.2817671
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6668103
• LogD (pH = 7.4): -1.6690079
• Log P: -1.6654453

供应商提供(Chembridge)

• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 1.65
• LOG S: -3.28