(1S,5R)-6-(1H-indole-6-carbonyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 523553
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: N1(C(=O)c2cc3[nH]ccc3cc2)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C21H27N3O2/c25-21(17-3-2-16-5-8-22-20(16)11-17)24-13-15-1-4-19(24)14-23(12-15)18-6-9-26-10-7-18/h2-3,5,8,11,15,18-19,22H,1,4,6-7,9-10,12-14H2/t15-,19+/m0/s1
• InChIKey: PTBDDMSZKWZKEI-HNAYVOBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(1H-indole-6-carbonyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(1H-indole-6-carbonyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-(1H-indol-6-ylcarbonyl)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.052603
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5171024
• LogD (pH = 7.4): 0.0051809065
• Log P: 1.7483921
• Molar Refractivity: 102.3633 cm^3
• Polarizability: 40.50421 Å^3
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.92
• LOG S: -4.27
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 2