3-{2-[(1R,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 770912
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN1[C@H]2CN(c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: O=c1oc2c(n1CCN1C[C@H]3CC[C@@H]1CN(C3)c1cnccn1)cccc2
• InChI: InChI=1S/C20H23N5O2/c26-20-25(17-3-1-2-4-18(17)27-20)10-9-23-12-15-5-6-16(23)14-24(13-15)19-11-21-7-8-22-19/h1-4,7-8,11,15-16H,5-6,9-10,12-14H2/t15-,16-/m1/s1
• InChIKey: WUCFZXDXQAFFGF-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(1R,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-{2-[(1R,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}-1,3-benzoxazol-2-one
• Synonyms: 3-{2-[(1R*,5R*)-3-(2-pyrazinyl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethyl}-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.8363807
• LogD (pH = 7.4): 0.9328026
• Log P: 1.6817758
• Molar Refractivity: 101.7689 cm^3
• Polarizability: 38.898323 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.32
• LOG S: -2.84
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 4