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

• ChemBase ID: 785695
• Molecular Formular: C16H19ClN2O4
• Molecular Mass: 338.78606
• Monoisotopic Mass: 338.10333478
• SMILES: [C@@]12([C@H](CN(C(=O)c3c(cc(cc3)Cl)OC)C1)CN(C2)C)C(=O)O
• Canonical SMILES: COc1cc(Cl)ccc1C(=O)N1C[C@H]2[C@@](C1)(CN(C2)C)C(=O)O
• InChI: InChI=1S/C16H19ClN2O4/c1-18-6-10-7-19(9-16(10,8-18)15(21)22)14(20)12-4-3-11(17)5-13(12)23-2/h3-5,10H,6-9H2,1-2H3,(H,21,22)/t10-,16-/m0/s1
• InChIKey: HEIDTGNEUGHQJR-QFYYESIMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 0.46
• LOG S: -2.07
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5

JChem

• LogD (pH = 5.5): -1.7570063
• LogD (pH = 7.4): -1.7601693
• Log P: -1.7564526
• Molar Refractivity: 85.8674 cm^3
• Polarizability: 32.96449 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 2.9337285
• H Acceptors: 5
• H Donor: 1