(1R,5R)-6-(1-benzofuran-2-ylmethyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 606231
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(Cc3oc4c(c3)cccc4)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1cnccn1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C21H22N4O2/c26-21(19-10-22-7-8-23-19)25-12-15-5-6-17(13-25)24(11-15)14-18-9-16-3-1-2-4-20(16)27-18/h1-4,7-10,15,17H,5-6,11-14H2/t15-,17-/m1/s1
• InChIKey: WNUMYLPIJCNSDW-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-(1-benzofuran-2-ylmethyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-(1-benzofuran-2-ylmethyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-(1-benzofuran-2-ylmethyl)-3-(2-pyrazinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0243688
• LogD (pH = 7.4): 0.7397567
• Log P: 1.4425471
• Molar Refractivity: 101.4467 cm^3
• Polarizability: 40.145256 Å^3
• Polar Surface Area: 62.47 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: 1.52
• LOG S: -3.14
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 3