2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3,4,7-trimethyl-1H-indole

• ChemBase ID: 340406
• Molecular Formular: C17H21N3O
• Molecular Mass: 283.36814
• Monoisotopic Mass: 283.16846231
• SMILES: c1(C(=O)N2[C@H]3C[C@H](NC3)C2)c(c2c([nH]1)c(ccc2C)C)C
• Canonical SMILES: O=C(c1[nH]c2c(c1C)c(C)ccc2C)N1C[C@@H]2C[C@H]1CN2
• InChI: InChI=1S/C17H21N3O/c1-9-4-5-10(2)15-14(9)11(3)16(19-15)17(21)20-8-12-6-13(20)7-18-12/h4-5,12-13,18-19H,6-8H2,1-3H3/t12-,13-/m0/s1
• InChIKey: TZEKSMUWBSQDBE-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3,4,7-trimethyl-1H-indole
• IUPAC Traditional name: 2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3,4,7-trimethyl-1H-indole
• Synonyms: 2-[(1S,4S)-2,5-diazabicyclo[2.2.1]hept-2-ylcarbonyl]-3,4,7-trimethyl-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.191871
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.8904926
• LogD (pH = 7.4): 0.08071924
• Log P: 2.3023062
• Molar Refractivity: 84.0096 cm^3
• Polarizability: 32.9545 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 0.65
• LOG S: -1.82
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 1