3-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]benzonitrile

• ChemBase ID: 748118
• Molecular Formular: C24H25N3O
• Molecular Mass: 371.4748
• Monoisotopic Mass: 371.19976244
• SMILES: N1(C(=O)c2cc(C#N)ccc2)[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: N#Cc1cccc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H25N3O/c25-13-17-4-3-7-21(10-17)24(28)27-15-18-8-9-22(27)16-26(14-18)23-11-19-5-1-2-6-20(19)12-23/h1-7,10,18,22-23H,8-9,11-12,14-16H2/t18-,22+/m0/s1
• InChIKey: SBLRQIHDFYYIQH-PGRDOPGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]benzonitrile
• IUPAC Traditional name: 3-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]benzonitrile
• Synonyms: 3-{[(1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.49886203
• LogD (pH = 7.4): 2.127968
• Log P: 3.65733
• Molar Refractivity: 110.8703 cm^3
• Polarizability: 42.192318 Å^3
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.03
• LOG S: -4.76
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 2