(3aS,6aS)-2-methyl-5-[(2,4,5-trimethoxyphenyl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 547615
• Molecular Formular: C18H26N2O5
• Molecular Mass: 350.40944
• Monoisotopic Mass: 350.18417194
• SMILES: [C@@]12([C@H](CN(C1)Cc1c(cc(c(c1)OC)OC)OC)CN(C2)C)C(=O)O
• Canonical SMILES: COc1cc(OC)c(cc1CN1C[C@H]2[C@@](C1)(CN(C2)C)C(=O)O)OC
• InChI: InChI=1S/C18H26N2O5/c1-19-8-13-9-20(11-18(13,10-19)17(21)22)7-12-5-15(24-3)16(25-4)6-14(12)23-2/h5-6,13H,7-11H2,1-4H3,(H,21,22)/t13-,18-/m0/s1
• InChIKey: JOURPVVKPOGYFM-UGSOOPFHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.0826058
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -3.474009
• LogD (pH = 7.4): -2.159455
• Log P: -2.0707955
• Molar Refractivity: 93.6599 cm^3
• Polarizability: 36.59128 Å^3
• Polar Surface Area: 71.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.1
• LOG S: -3.91
• Polar Surface Area: 71.47 Å^2
• Rotatable Bonds: 6