(1R,2S,6R,7S)-4-(4-propylpyrimidine-5-carbonyl)-4-azatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 542836
• Molecular Formular: C18H25N3O
• Molecular Mass: 299.4106
• Monoisotopic Mass: 299.19976244
• SMILES: N1(C(=O)c2c(ncnc2)CCC)C[C@@H]2[C@H](C1)[C@H]1CC[C@@H]2CC1
• Canonical SMILES: CCCc1ncncc1C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C18H25N3O/c1-2-3-17-14(8-19-11-20-17)18(22)21-9-15-12-4-5-13(7-6-12)16(15)10-21/h8,11-13,15-16H,2-7,9-10H2,1H3/t12-,13+,15-,16+
• InChIKey: FHTQGVBNXSTTJG-SDSIWUNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,6R,7S)-4-(4-propylpyrimidine-5-carbonyl)-4-azatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (1R,2S,6R,7S)-4-(4-propylpyrimidine-5-carbonyl)-4-azatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (1R*,2R*,6S*,7S*)-4-[(4-propyl-5-pyrimidinyl)carbonyl]-4-azatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2956533
• LogD (pH = 7.4): 2.295669
• Log P: 2.2956693
• Molar Refractivity: 86.5925 cm^3
• Polarizability: 33.050938 Å^3
• Polar Surface Area: 46.09 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: 2.35
• LOG S: -3.39
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3