(4aS,8aR)-6-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase ID: 523822
• Molecular Formular: C19H24FN3O2
• Molecular Mass: 345.4111632
• Monoisotopic Mass: 345.18525524
• SMILES: [C@@]12(C(=O)O)CN(Cc3n(c4c(c3)cc(cc4)F)C)CC[C@H]1NCCC2
• Canonical SMILES: Fc1ccc2c(c1)cc(n2C)CN1CC[C@@H]2[C@@](C1)(CCCN2)C(=O)O
• InChI: InChI=1S/C19H24FN3O2/c1-22-15(10-13-9-14(20)3-4-16(13)22)11-23-8-5-17-19(12-23,18(24)25)6-2-7-21-17/h3-4,9-10,17,21H,2,5-8,11-12H2,1H3,(H,24,25)/t17-,19+/m1/s1
• InChIKey: WZAOGXVDIHHKQL-MJGOQNOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC Traditional name: (4aS,8aR)-6-[(5-fluoro-1-methylindol-2-yl)methyl]-octahydro-1,6-naphthyridine-4a-carboxylic acid
• Synonyms: (4aS*,8aR*)-6-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8171763
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5711956
• LogD (pH = 7.4): -0.87293535
• Log P: -0.4424789
• Molar Refractivity: 94.1801 cm^3
• Polarizability: 37.459373 Å^3
• Polar Surface Area: 57.5 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: 2.62
• LOG S: -6.03
• Polar Surface Area: 57.5 Å^2
• Rotatable Bonds: 3