2-(2H-1,3-benzodioxol-5-yl)-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase ID: 506405
• Molecular Formular: C22H23N3O4
• Molecular Mass: 393.43572
• Monoisotopic Mass: 393.16885623
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(C(=O)Cc3cc4c(OCO4)cc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H23N3O4/c26-21(10-15-2-4-19-20(9-15)29-14-28-19)25-12-16-1-3-18(25)13-24(11-16)22(27)17-5-7-23-8-6-17/h2,4-9,16,18H,1,3,10-14H2/t16-,18+/m0/s1
• InChIKey: OJXRALLDKBTQJI-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-1-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• Synonyms: (1S*,5R*)-6-(1,3-benzodioxol-5-ylacetyl)-3-isonicotinoyl-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1523892
• LogD (pH = 7.4): 1.1552031
• Log P: 1.1552392
• Molar Refractivity: 105.4044 cm^3
• Polarizability: 40.67381 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.85
• LOG S: -2.79
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 3