(1S,5R)-6-[(1-ethyl-1H-indol-5-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 755033
• Molecular Formular: C24H30N4
• Molecular Mass: 374.5218
• Monoisotopic Mass: 374.24704698
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1)Cc1cc2c(n(cc2)CC)cc1
• Canonical SMILES: CCn1ccc2c1ccc(c2)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C24H30N4/c1-2-27-11-9-22-12-19(6-8-24(22)27)16-28-17-21-5-7-23(28)18-26(15-21)14-20-4-3-10-25-13-20/h3-4,6,8-13,21,23H,2,5,7,14-18H2,1H3/t21-,23+/m0/s1
• InChIKey: IEWXDMNEXQSRBN-JTHBVZDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-[(1-ethyl-1H-indol-5-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-[(1-ethylindol-5-yl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-[(1-ethyl-1H-indol-5-yl)methyl]-3-(3-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.4385665
• LogD (pH = 7.4): 2.5050764
• Log P: 3.517895
• Molar Refractivity: 115.6597 cm^3
• Polarizability: 46.095325 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.93
• LOG S: -2.12
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 5