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

• ChemBase ID: 624517
• Molecular Formular: C19H26N2O6
• Molecular Mass: 378.41954
• Monoisotopic Mass: 378.17908656
• SMILES: [C@]12([C@@H](CN(C(=O)c3cc(cc(c3)OC)OC)C1)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)c1cc(OC)cc(c1)OC)C(=O)O
• InChI: InChI=1S/C19H26N2O6/c1-25-5-4-20-9-14-10-21(12-19(14,11-20)18(23)24)17(22)13-6-15(26-2)8-16(7-13)27-3/h6-8,14H,4-5,9-12H2,1-3H3,(H,23,24)/t14-,19-/m1/s1
• InChIKey: SIAVFLIWWUDUHY-AUUYWEPGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.6832142
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.5654254
• LogD (pH = 7.4): -2.569616
• Log P: -2.5651813
• Molar Refractivity: 98.5693 cm^3
• Polarizability: 37.97091 Å^3
• Polar Surface Area: 88.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.07
• LOG S: -2.87
• Polar Surface Area: 88.54 Å^2
• Rotatable Bonds: 7