(1R,5R)-6-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 719431
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C[C@H](C1)CC2)C/C=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1
• InChI: InChI=1S/C22H26N4O2/c1-28-20-8-5-17(6-9-20)3-2-12-25-14-18-4-7-19(25)16-26(15-18)22(27)21-13-23-10-11-24-21/h2-3,5-6,8-11,13,18-19H,4,7,12,14-16H2,1H3/b3-2+/t18-,19-/m1/s1
• InChIKey: UGWIYBDDNQZFGL-CJIROOEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-3-(pyrazin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.26551378
• LogD (pH = 7.4): 1.4068707
• Log P: 1.8156669
• Molar Refractivity: 109.5099 cm^3
• Polarizability: 41.803097 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.71
• LOG S: -3.42
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5