(1S,6R)-3-(1H-indol-5-ylmethyl)-3,9-diazabicyclo[4.2.1]nonane

• ChemBase ID: 477002
• Molecular Formular: C16H21N3
• Molecular Mass: 255.35804
• Monoisotopic Mass: 255.17354769
• SMILES: N1(Cc2cc3c([nH]cc3)cc2)C[C@H]2N[C@@H](CC1)CC2
• Canonical SMILES: c1[nH]c2c(c1)cc(cc2)CN1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C16H21N3/c1-4-16-13(5-7-17-16)9-12(1)10-19-8-6-14-2-3-15(11-19)18-14/h1,4-5,7,9,14-15,17-18H,2-3,6,8,10-11H2/t14-,15+/m1/s1
• InChIKey: REUGEOJRQPKKRU-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-3-(1H-indol-5-ylmethyl)-3,9-diazabicyclo[4.2.1]nonane
• IUPAC Traditional name: (1S,6R)-3-(1H-indol-5-ylmethyl)-3,9-diazabicyclo[4.2.1]nonane
• Synonyms: (1S*,6R*)-3-(1H-indol-5-ylmethyl)-3,9-diazabicyclo[4.2.1]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.408476
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.3418999
• LogD (pH = 7.4): -1.0910114
• Log P: 2.0627675
• Molar Refractivity: 78.1894 cm^3
• Polarizability: 31.947695 Å^3
• Polar Surface Area: 31.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.17
• LOG S: -1.91
• Polar Surface Area: 31.06 Å^2
• Rotatable Bonds: 2