(1R,5R)-3-(1H-indole-2-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 638432
• Molecular Formular: C19H25N3O
• Molecular Mass: 311.4213
• Monoisotopic Mass: 311.19976244
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CCC)[nH]c2c(c1)cccc2
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C19H25N3O/c1-2-9-21-11-14-7-8-16(21)13-22(12-14)19(23)18-10-15-5-3-4-6-17(15)20-18/h3-6,10,14,16,20H,2,7-9,11-13H2,1H3/t14-,16-/m1/s1
• InChIKey: FDYWJLHXBROUNB-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-3-(1H-indole-2-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-3-(1H-indole-2-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-3-(1H-indol-2-ylcarbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.327709
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.54985297
• LogD (pH = 7.4): 1.0952011
• Log P: 2.5865374
• Molar Refractivity: 93.0379 cm^3
• Polarizability: 36.884933 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.76
• LOG S: -2.97
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 3