(3aS,6aS)-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 560515
• Molecular Formular: C16H21N3O4
• Molecular Mass: 319.35564
• Monoisotopic Mass: 319.15320617
• SMILES: [C@@]12([C@H](C(=O)N(C1)Cc1c(c(c(cn1)C)OC)C)CNC2)C(=O)O
• Canonical SMILES: COc1c(C)cnc(c1C)CN1C[C@@]2([C@H](C1=O)CNC2)C(=O)O
• InChI: InChI=1S/C16H21N3O4/c1-9-4-18-12(10(2)13(9)23-3)6-19-8-16(15(21)22)7-17-5-11(16)14(19)20/h4,11,17H,5-8H2,1-3H3,(H,21,22)/t11-,16-/m0/s1
• InChIKey: ZDOBIBIVLDJYGN-ZBEGNZNMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-1-oxo-tetrahydro-3H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7118433
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.5605373
• LogD (pH = 7.4): -2.6664734
• Log P: -2.622483
• Molar Refractivity: 82.5153 cm^3
• Polarizability: 32.06361 Å^3
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.7
• LOG S: -2.13
• Polar Surface Area: 91.76 Å^2
• Rotatable Bonds: 4