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

• ChemBase ID: 326484
• Molecular Formular: C21H27N3O
• Molecular Mass: 337.45858
• Monoisotopic Mass: 337.2154125
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(C[C@H](C1)CC2)Cc1cc2c([nH]cc2)cc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc2c(c1)cc[nH]2)C1CCC1
• InChI: InChI=1S/C21H27N3O/c25-21(17-2-1-3-17)24-13-16-4-6-19(14-24)23(12-16)11-15-5-7-20-18(10-15)8-9-22-20/h5,7-10,16-17,19,22H,1-4,6,11-14H2/t16-,19-/m1/s1
• InChIKey: QNKUIPPCJNWJDU-VQIMIIECSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.40847
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.0025860106
• LogD (pH = 7.4): 1.7467227
• Log P: 2.8818696
• Molar Refractivity: 99.8301 cm^3
• Polarizability: 40.050404 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: 2.76
• LOG S: -4.02
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 3