(1S,5R)-6-(2H-1,3-benzodioxole-5-carbonyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 843179
• Molecular Formular: C21H21N3O4
• Molecular Mass: 379.40914
• Monoisotopic Mass: 379.15320617
• SMILES: N1(C(=O)c2cc3c(OCO3)cc2)[C@H]2CN(C(=O)c3ncccc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H21N3O4/c25-20(15-5-7-18-19(9-15)28-13-27-18)24-11-14-4-6-16(24)12-23(10-14)21(26)17-3-1-2-8-22-17/h1-3,5,7-9,14,16H,4,6,10-13H2/t14-,16+/m0/s1
• InChIKey: JEXKMIJBLYPPPB-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(2H-1,3-benzodioxole-5-carbonyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(2H-1,3-benzodioxole-5-carbonyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-(1,3-benzodioxol-5-ylcarbonyl)-3-(pyridin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5609084
• LogD (pH = 7.4): 1.5609239
• Log P: 1.5609242
• Molar Refractivity: 100.981 cm^3
• Polarizability: 38.63492 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.22
• LOG S: -3.09
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 2