(1S,5R)-6-(2-ethylpyridine-4-carbonyl)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 656691
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: N1(C(=O)c2cc(ncc2)CC)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccnc(c1)CC
• InChI: InChI=1S/C23H29N3O2/c1-3-20-12-19(10-11-24-20)23(27)26-15-18-4-7-21(26)16-25(14-18)13-17-5-8-22(28-2)9-6-17/h5-6,8-12,18,21H,3-4,7,13-16H2,1-2H3/t18-,21+/m0/s1
• InChIKey: PKDJFMJIXHCIKM-GHTZIAJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(2-ethylpyridine-4-carbonyl)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(2-ethylpyridine-4-carbonyl)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-(2-ethylisonicotinoyl)-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.4243362
• LogD (pH = 7.4): 2.1921043
• Log P: 2.8694794
• Molar Refractivity: 110.9386 cm^3
• Polarizability: 42.78036 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: 2.27
• LOG S: -3.9
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5