(3aR,6aS)-5-[2-methyl-2-(morpholin-4-ylmethyl)propyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 721149
• Molecular Formular: C16H27N3O4
• Molecular Mass: 325.40328
• Monoisotopic Mass: 325.20015636
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)CC(CN1CCOCC1)(C)C)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)CC(CN1CCOCC1)(C)C)C(=O)O
• InChI: InChI=1S/C16H27N3O4/c1-15(2,9-18-3-5-23-6-4-18)10-19-7-12-13(20)17-8-16(12,11-19)14(21)22/h12H,3-11H2,1-2H3,(H,17,20)(H,21,22)/t12-,16+/m0/s1
• InChIKey: GTBZWENPVOKUEV-BLLLJJGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-5-[2-methyl-2-(morpholin-4-ylmethyl)propyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aS)-5-[2-methyl-2-(morpholin-4-ylmethyl)propyl]-1-oxo-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aS*)-5-(2,2-dimethyl-3-morpholin-4-ylpropyl)-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -3.353674
• Log P: -3.3412654
• Molar Refractivity: 85.1525 cm^3
• Polarizability: 33.533676 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.3034782
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.9789145

供应商提供(Chembridge)

• Log P: -0.69
• LOG S: -2.29
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 2