(1S,5R)-3-(1H-indol-5-ylmethyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 862930
• Molecular Formular: C19H27N3
• Molecular Mass: 297.43778
• Monoisotopic Mass: 297.22049788
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CCC)Cc1cc2c([nH]cc2)cc1
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C19H27N3/c1-2-9-22-13-16-3-5-18(22)14-21(12-16)11-15-4-6-19-17(10-15)7-8-20-19/h4,6-8,10,16,18,20H,2-3,5,9,11-14H2,1H3/t16-,18+/m0/s1
• InChIKey: AIKIDMVKEQLLJB-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.408474
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.47145617
• LogD (pH = 7.4): 1.621551
• Log P: 3.3099406
• Molar Refractivity: 92.8313 cm^3
• Polarizability: 37.48881 Å^3
• Polar Surface Area: 22.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.08
• LOG S: -2.99
• Polar Surface Area: 22.27 Å^2
• Rotatable Bonds: 4