(1S,5R)-6-[4-(2-methylpropyl)benzoyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 384169
• Molecular Formular: C24H31N3O
• Molecular Mass: 377.52244
• Monoisotopic Mass: 377.24671263
• SMILES: N1(C(=O)c2ccc(cc2)CC(C)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: CC(Cc1ccc(cc1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)C
• InChI: InChI=1S/C24H31N3O/c1-18(2)12-19-5-8-22(9-6-19)24(28)27-16-21-7-10-23(27)17-26(15-21)14-20-4-3-11-25-13-20/h3-6,8-9,11,13,18,21,23H,7,10,12,14-17H2,1-2H3/t21-,23+/m0/s1
• InChIKey: VCOAOPGYPMEDSD-JTHBVZDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-[4-(2-methylpropyl)benzoyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-[4-(2-methylpropyl)benzoyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-(4-isobutylbenzoyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.611952
• LogD (pH = 7.4): 3.3419018
• Log P: 3.8848224
• Molar Refractivity: 114.0488 cm^3
• Polarizability: 43.959473 Å^3
• Polar Surface Area: 36.44 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: 3.01
• LOG S: -3.22
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5