(3aR,6aR)-2-(4-ethyl-5-methylpyrimidin-2-yl)-5-(2-methoxyethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 596796
• Molecular Formular: C17H26N4O3
• Molecular Mass: 334.41334
• Monoisotopic Mass: 334.20049071
• SMILES: [C@]12([C@@H](CN(c3nc(c(cn3)C)CC)C1)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)c1ncc(c(n1)CC)C)C(=O)O
• InChI: InChI=1S/C17H26N4O3/c1-4-14-12(2)7-18-16(19-14)21-9-13-8-20(5-6-24-3)10-17(13,11-21)15(22)23/h7,13H,4-6,8-11H2,1-3H3,(H,22,23)/t13-,17-/m1/s1
• InChIKey: STTYJZIUVVBCGN-CXAGYDPISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-(4-ethyl-5-methylpyrimidin-2-yl)-5-(2-methoxyethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-(4-ethyl-5-methylpyrimidin-2-yl)-5-(2-methoxyethyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-(4-ethyl-5-methyl-2-pyrimidinyl)-5-(2-methoxyethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.14
• LOG S: -5.54
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 1

JChem

• Molar Refractivity: 92.0696 cm^3
• Polarizability: 34.77456 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 2.9688766
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.3471609
• LogD (pH = 7.4): -1.3434744
• Log P: -1.3405432