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

• ChemBase ID: 615973
• Molecular Formular: C23H27N3O2
• Molecular Mass: 377.47938
• Monoisotopic Mass: 377.21032712
• SMILES: N1(C(=O)c2ccncc2)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)c1ccncc1
• InChI: InChI=1S/C23H27N3O2/c1-28-22-8-5-18(6-9-22)3-2-14-25-15-19-4-7-21(25)17-26(16-19)23(27)20-10-12-24-13-11-20/h2-3,5-6,8-13,19,21H,4,7,14-17H2,1H3/b3-2+/t19-,21-/m1/s1
• InChIKey: IEFPCFGRHMRKJO-VSAQJFMZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.4158378
• LogD (pH = 7.4): 2.1367571
• Log P: 2.647489
• Molar Refractivity: 112.0388 cm^3
• Polarizability: 42.69465 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.02
• LOG S: -3.68
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5