(3aS,6aS)-2-[4-methoxy-3-(methoxymethyl)benzoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 491365
• Molecular Formular: C17H22N2O5
• Molecular Mass: 334.36698
• Monoisotopic Mass: 334.15287181
• SMILES: [C@]12(CN(C(=O)c3cc(c(cc3)OC)COC)C[C@@H]1CNC2)C(=O)O
• Canonical SMILES: COCc1cc(ccc1OC)C(=O)N1C[C@H]2[C@@](C1)(CNC2)C(=O)O
• InChI: InChI=1S/C17H22N2O5/c1-23-8-12-5-11(3-4-14(12)24-2)15(20)19-7-13-6-18-9-17(13,10-19)16(21)22/h3-5,13,18H,6-10H2,1-2H3,(H,21,22)/t13-,17-/m0/s1
• InChIKey: YSLIMRIXSGUFTF-GUYCJALGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-[4-methoxy-3-(methoxymethyl)benzoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-[4-methoxy-3-(methoxymethyl)benzoyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-[4-methoxy-3-(methoxymethyl)benzoyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7375243
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.6089475
• LogD (pH = 7.4): -2.6084092
• Log P: -2.6083744
• Molar Refractivity: 87.335 cm^3
• Polarizability: 33.587585 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.08
• LOG S: -2.03
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 5