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

• ChemBase ID: 537163
• Molecular Formular: C16H21N3O5
• Molecular Mass: 335.35504
• Monoisotopic Mass: 335.14812079
• SMILES: [C@@]12([C@H](CN(C(=O)c3c(nc(cc3)OC)OC)C1)CN(C2)C)C(=O)O
• Canonical SMILES: COc1nc(OC)ccc1C(=O)N1C[C@H]2[C@@](C1)(CN(C2)C)C(=O)O
• InChI: InChI=1S/C16H21N3O5/c1-18-6-10-7-19(9-16(10,8-18)15(21)22)14(20)11-4-5-12(23-2)17-13(11)24-3/h4-5,10H,6-9H2,1-3H3,(H,21,22)/t10-,16-/m0/s1
• InChIKey: BLIYHAVTQMMCJQ-QFYYESIMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-(2,6-dimethoxypyridine-3-carbonyl)-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-(2,6-dimethoxypyridine-3-carbonyl)-5-methyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-[(2,6-dimethoxypyridin-3-yl)carbonyl]-5-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.5538938
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.547146
• LogD (pH = 7.4): -2.5510163
• Log P: -2.546985
• Molar Refractivity: 85.9959 cm^3
• Polarizability: 32.7377 Å^3
• Polar Surface Area: 92.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.47
• LOG S: -2.56
• Polar Surface Area: 92.2 Å^2
• Rotatable Bonds: 4