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

• ChemBase ID: 630443
• Molecular Formular: C18H26N4O3
• Molecular Mass: 346.42404
• Monoisotopic Mass: 346.20049071
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)Cc1ncc(cc1)CC)C(=O)O
• Canonical SMILES: CCc1ccc(nc1)CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)N(C)C)C(=O)O
• InChI: InChI=1S/C18H26N4O3/c1-4-13-5-6-15(19-7-13)10-21-8-14-9-22(17(25)20(2)3)12-18(14,11-21)16(23)24/h5-7,14H,4,8-12H2,1-3H3,(H,23,24)/t14-,18-/m0/s1
• InChIKey: XLGLAXPEZSOSDG-KSSFIOAISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1933417
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3869755
• LogD (pH = 7.4): -2.4567266
• Log P: -2.3879638
• Molar Refractivity: 93.9747 cm^3
• Polarizability: 36.244835 Å^3
• Polar Surface Area: 76.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.05
• LOG S: -1.32
• Polar Surface Area: 76.98 Å^2
• Rotatable Bonds: 4