(3aS,6aS)-2-(dimethylcarbamoyl)-5-(2-methylpyridin-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 346219
• Molecular Formular: C16H22N4O3
• Molecular Mass: 318.37088
• Monoisotopic Mass: 318.16919058
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)c1cc(ncc1)C)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)c1ccnc(c1)C)C(=O)O)N(C)C
• InChI: InChI=1S/C16H22N4O3/c1-11-6-13(4-5-17-11)19-7-12-8-20(15(23)18(2)3)10-16(12,9-19)14(21)22/h4-6,12H,7-10H2,1-3H3,(H,21,22)/t12-,16-/m0/s1
• InChIKey: YAVXVVLMNXEJDX-LRDDRELGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.149021
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0752344
• LogD (pH = 7.4): -2.0967498
• Log P: -2.0910366
• Molar Refractivity: 85.3321 cm^3
• Polarizability: 32.20529 Å^3
• Polar Surface Area: 76.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.7
• LOG S: -2.12
• Polar Surface Area: 76.98 Å^2
• Rotatable Bonds: 2