(3aS,6aS)-2-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanoyl]-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 586414
• Molecular Formular: C18H21FN4O3
• Molecular Mass: 360.3827432
• Monoisotopic Mass: 360.15976877
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CCc1nc3c([nH]1)ccc(c3)F)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)CCc1nc2c([nH]1)ccc(c2)F)C(=O)O
• InChI: InChI=1S/C18H21FN4O3/c1-22-7-11-8-23(10-18(11,9-22)17(25)26)16(24)5-4-15-20-13-3-2-12(19)6-14(13)21-15/h2-3,6,11H,4-5,7-10H2,1H3,(H,20,21)(H,25,26)/t11-,18-/m0/s1
• InChIKey: HCNJJIDXBPCVOW-VOJFVSQTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.39
• LOG S: -3.02
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 4

JChem

• H Donor: 2
• LogD (pH = 5.5): -2.7217815
• LogD (pH = 7.4): -2.4898381
• Log P: -2.4937034
• Molar Refractivity: 91.8041 cm^3
• Polarizability: 36.390648 Å^3
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.347864
• H Acceptors: 5