(3aS,6aS)-2-(2-methoxyacetyl)-5-{6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 373938
• Molecular Formular: C21H28N2O4
• Molecular Mass: 372.45802
• Monoisotopic Mass: 372.20490739
• SMILES: [C@@]12([C@H](CN(C1)C(=O)COC)CN(C2)C1CCc2c(CC1)cccc2)C(=O)O
• Canonical SMILES: COCC(=O)N1C[C@H]2[C@@](C1)(CN(C2)C1CCc2c(CC1)cccc2)C(=O)O
• InChI: InChI=1S/C21H28N2O4/c1-27-12-19(24)23-11-17-10-22(13-21(17,14-23)20(25)26)18-8-6-15-4-2-3-5-16(15)7-9-18/h2-5,17-18H,6-14H2,1H3,(H,25,26)/t17-,21-/m0/s1
• InChIKey: OCZLGWQQABKYSC-UWJYYQICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-(2-methoxyacetyl)-5-{6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-(2-methoxyacetyl)-5-{6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl}-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(methoxyacetyl)-5-(6,7,8,9-tetrahydro-5H-benzocyclohepten-7-yl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.4428651
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2322634
• LogD (pH = 7.4): -1.2291802
• Log P: -1.229219
• Molar Refractivity: 101.9317 cm^3
• Polarizability: 39.566936 Å^3
• Polar Surface Area: 70.08 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 2.32
• LOG S: -3.9
• Polar Surface Area: 70.08 Å^2