(1S,6R)-3-(2-propylpyridine-4-carbonyl)-3,9-diazabicyclo[4.2.1]nonane

• ChemBase ID: 546880
• Molecular Formular: C16H23N3O
• Molecular Mass: 273.37332
• Monoisotopic Mass: 273.18411237
• SMILES: N1(C(=O)c2cc(ncc2)CCC)C[C@H]2N[C@@H](CC1)CC2
• Canonical SMILES: CCCc1nccc(c1)C(=O)N1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C16H23N3O/c1-2-3-14-10-12(6-8-17-14)16(20)19-9-7-13-4-5-15(11-19)18-13/h6,8,10,13,15,18H,2-5,7,9,11H2,1H3/t13-,15+/m1/s1
• InChIKey: RXSWSBWOCSXXFO-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-3-(2-propylpyridine-4-carbonyl)-3,9-diazabicyclo[4.2.1]nonane
• IUPAC Traditional name: (1S,6R)-3-(2-propylpyridine-4-carbonyl)-3,9-diazabicyclo[4.2.1]nonane
• Synonyms: (1S*,6R*)-3-(2-propylisonicotinoyl)-3,9-diazabicyclo[4.2.1]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8662072
• LogD (pH = 7.4): -1.5512444
• Log P: 1.3794035
• Molar Refractivity: 79.0945 cm^3
• Polarizability: 30.668371 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.4
• LOG S: -2.39
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3