(1S,5R)-6-(pyridin-2-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 713944
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: C1(C(C1C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)Cc1ncccc1)(C)C)(C)C
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccn1)CN(C2)C(=O)C1C(C1(C)C)(C)C
• InChI: InChI=1S/C21H29N3O2/c1-20(2)17(21(20,3)4)19(26)23-11-14-8-9-16(13-23)24(18(14)25)12-15-7-5-6-10-22-15/h5-7,10,14,16-17H,8-9,11-13H2,1-4H3/t14-,16+/m0/s1
• InChIKey: GQVTXTSGRVACRJ-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(pyridin-2-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-(pyridin-2-ylmethyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-(2-pyridinylmethyl)-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6992577
• LogD (pH = 7.4): 1.7167073
• Log P: 1.7169348
• Molar Refractivity: 99.1841 cm^3
• Polarizability: 39.123516 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.08
• LOG S: -2.27
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3