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

• ChemBase ID: 501488
• Molecular Formular: C23H25N3O
• Molecular Mass: 359.4641
• Monoisotopic Mass: 359.19976244
• SMILES: N1(C(=O)c2cc3c([nH]cc3)cc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C23H25N3O/c27-23(20-7-9-22-19(12-20)10-11-24-22)26-15-18-6-8-21(26)16-25(14-18)13-17-4-2-1-3-5-17/h1-5,7,9-12,18,21,24H,6,8,13-16H2/t18-,21+/m0/s1
• InChIKey: ZSWGEDOAICCGPB-GHTZIAJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-benzyl-6-(1H-indole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-benzyl-6-(1H-indole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-benzyl-6-(1H-indol-5-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.914407
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.70547366
• LogD (pH = 7.4): 2.4685838
• Log P: 3.5116792
• Molar Refractivity: 108.5004 cm^3
• Polarizability: 42.813694 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: 2.55
• LOG S: -4.0
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 3