(3aS,7aR)-2-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-5-methyl-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

• ChemBase ID: 588438
• Molecular Formular: C19H24FN3O2
• Molecular Mass: 345.4111632
• Monoisotopic Mass: 345.18525524
• SMILES: [C@@]12([C@H](CN(C1)Cc1[nH]c3c(c1C)cc(cc3)F)CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)Cc1[nH]c2c(c1C)cc(cc2)F)C(=O)O
• InChI: InChI=1S/C19H24FN3O2/c1-12-15-7-14(20)3-4-16(15)21-17(12)9-23-8-13-5-6-22(2)10-19(13,11-23)18(24)25/h3-4,7,13,21H,5-6,8-11H2,1-2H3,(H,24,25)/t13-,19-/m0/s1
• InChIKey: ZTLWTADNJBGIBY-DJJJIMSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,7aR)-2-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-5-methyl-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
• IUPAC Traditional name: (3aS,7aR)-2-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-5-methyl-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
• Synonyms: (3aS*,7aR*)-2-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-5-methyloctahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7680447
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8910847
• LogD (pH = 7.4): -1.1343812
• Log P: -0.53445166
• Molar Refractivity: 95.1917 cm^3
• Polarizability: 37.46261 Å^3
• Polar Surface Area: 59.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.68
• LOG S: -6.08
• Polar Surface Area: 59.57 Å^2
• Rotatable Bonds: 3