1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-(pyridin-3-yl)propan-1-one

• ChemBase ID: 610856
• Molecular Formular: C24H29N3O2
• Molecular Mass: 391.50596
• Monoisotopic Mass: 391.22597718
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)CCc1cnccc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CCc1cccnc1
• InChI: InChI=1S/C24H29N3O2/c1-29-20-7-5-18(6-8-20)21-16-27(22(28)9-4-17-3-2-12-25-15-17)23-19-10-13-26(14-11-19)24(21)23/h2-3,5-8,12,15,19,21,23-24H,4,9-11,13-14,16H2,1H3/t21-,23+,24+/m0/s1
• InChIKey: YRRJVXARSMPVRS-QPTUXGOLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-(pyridin-3-yl)propan-1-one
• IUPAC Traditional name: 1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-(pyridin-3-yl)propan-1-one
• Synonyms: (3R*,3aR*,7aR*)-3-(4-methoxyphenyl)-1-(3-pyridin-3-ylpropanoyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.5417986
• LogD (pH = 7.4): 1.321127
• Log P: 2.257607
• Molar Refractivity: 112.9368 cm^3
• Polarizability: 44.1886 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: 2.89
• LOG S: -3.22
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5