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

• ChemBase ID: 354116
• 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)CCc1ncccc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CCc1ccccn1
• InChI: InChI=1S/C24H29N3O2/c1-29-20-8-5-17(6-9-20)21-16-27(22(28)10-7-19-4-2-3-13-25-19)23-18-11-14-26(15-12-18)24(21)23/h2-6,8-9,13,18,21,23-24H,7,10-12,14-16H2,1H3/t21-,23+,24+/m0/s1
• InChIKey: CQSSUPWYEJQLDW-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-2-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-2-yl)propan-1-one
• Synonyms: (3R*,3aR*,7aR*)-3-(4-methoxyphenyl)-1-(3-pyridin-2-ylpropanoyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6221304
• LogD (pH = 7.4): 1.19575
• Log P: 2.131523
• Molar Refractivity: 112.513 cm^3
• Polarizability: 44.189083 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