(1S,5R)-6-(2-ethylpyrimidine-5-carbonyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 638930
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: N1(C(=O)c2cnc(nc2)CC)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C20H25N5O/c1-2-19-22-9-17(10-23-19)20(26)25-13-16-5-6-18(25)14-24(12-16)11-15-4-3-7-21-8-15/h3-4,7-10,16,18H,2,5-6,11-14H2,1H3/t16-,18+/m0/s1
• InChIKey: TXDLPAVBXQHZAS-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(2-ethylpyrimidine-5-carbonyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(2-ethylpyrimidine-5-carbonyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-[(2-ethyl-5-pyrimidinyl)carbonyl]-3-(3-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0
• Log P: -0.06
• LOG S: -1.72
• Polar Surface Area: 62.22 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.9281403
• LogD (pH = 7.4): 0.8057465
• Log P: 1.3395628
• Molar Refractivity: 101.1726 cm^3
• Polarizability: 38.475243 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4