(1R,5R)-6-(cyclobutylmethyl)-3-(1,4-dimethyl-1H-indole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 864884
• Molecular Formular: C23H31N3O
• Molecular Mass: 365.51174
• Monoisotopic Mass: 365.24671263
• SMILES: c1(n(c2c(c1)c(ccc2)C)C)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: Cc1cccc2c1cc(n2C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C23H31N3O/c1-16-5-3-8-21-20(16)11-22(24(21)2)23(27)26-14-18-9-10-19(15-26)25(13-18)12-17-6-4-7-17/h3,5,8,11,17-19H,4,6-7,9-10,12-15H2,1-2H3/t18-,19-/m1/s1
• InChIKey: HXISMRYWFQTKBX-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-(cyclobutylmethyl)-3-(1,4-dimethyl-1H-indole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-(cyclobutylmethyl)-3-(1,4-dimethylindole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-(cyclobutylmethyl)-3-[(1,4-dimethyl-1H-indol-2-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.36048895
• LogD (pH = 7.4): 1.8181956
• Log P: 3.6694505
• Molar Refractivity: 110.2462 cm^3
• Polarizability: 43.366882 Å^3
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.02
• LOG S: -4.44
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 3