(1R,2R,6S,7S)-4-(trimethylpyrimidin-4-yl)-4-azatricyclo[5.2.1.02,6]decane

• ChemBase ID: 841655
• Molecular Formular: C16H23N3
• Molecular Mass: 257.37392
• Monoisotopic Mass: 257.18919775
• SMILES: N1(c2c(c(nc(n2)C)C)C)C[C@H]2[C@@H](C1)[C@@H]1C[C@H]2CC1
• Canonical SMILES: Cc1nc(C)c(c(n1)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1)C
• InChI: InChI=1S/C16H23N3/c1-9-10(2)17-11(3)18-16(9)19-7-14-12-4-5-13(6-12)15(14)8-19/h12-15H,4-8H2,1-3H3/t12-,13+,14-,15+
• InChIKey: GYRPJRWBTLXPHW-NMWPEEMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,6S,7S)-4-(trimethylpyrimidin-4-yl)-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC Traditional name: (1R,2R,6S,7S)-4-(trimethylpyrimidin-4-yl)-4-azatricyclo[5.2.1.0^2,^6]decane
• Synonyms: (1R*,2R*,6S*,7S*)-4-(2,5,6-trimethylpyrimidin-4-yl)-4-azatricyclo[5.2.1.0~2,6~]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0395536
• LogD (pH = 7.4): 3.2232857
• Log P: 3.3161438
• Molar Refractivity: 78.2995 cm^3
• Polarizability: 29.35465 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.27
• LOG S: -4.1
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 1