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

• ChemBase ID: 783865
• Molecular Formular: C21H29N3O
• Molecular Mass: 339.47446
• Monoisotopic Mass: 339.23106256
• SMILES: N1(C(=O)c2cc3c(n(cc3)CC)cc2)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccc2c(c1)ccn2CC
• InChI: InChI=1S/C21H29N3O/c1-3-10-23-13-16-5-7-19(23)15-24(14-16)21(25)18-6-8-20-17(12-18)9-11-22(20)4-2/h6,8-9,11-12,16,19H,3-5,7,10,13-15H2,1-2H3/t16-,19-/m1/s1
• InChIKey: IIQMWCXNYMQNNB-VQIMIIECSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.11090963
• LogD (pH = 7.4): 1.7561601
• Log P: 3.2470202
• Molar Refractivity: 102.8057 cm^3
• Polarizability: 40.485798 Å^3
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.06
• LOG S: -4.29
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 4