(1R,2R,6S,7S)-4-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase ID: 852299
• Molecular Formular: C16H19N5O2
• Molecular Mass: 313.35436
• Monoisotopic Mass: 313.15387487
• SMILES: c1(nc2n(n1)c(cc(n2)C)C)C(=O)N1C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1
• Canonical SMILES: Cc1cc(C)n2c(n1)nc(n2)C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C16H19N5O2/c1-8-5-9(2)21-16(17-8)18-14(19-21)15(22)20-6-10-11(7-20)13-4-3-12(10)23-13/h5,10-13H,3-4,6-7H2,1-2H3/t10-,11+,12+,13-
• InChIKey: PTEXTLRAFYLPDI-FNFFVJSTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,6S,7S)-4-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC Traditional name: (1R,2R,6S,7S)-4-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• Synonyms: (1R*,2R*,6S*,7S*)-4-[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)carbonyl]-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.69666463
• LogD (pH = 7.4): 0.69666463
• Log P: 0.69666463
• Molar Refractivity: 95.3941 cm^3
• Polarizability: 31.201159 Å^3
• Polar Surface Area: 72.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.4
• LOG S: -2.45
• Polar Surface Area: 72.62 Å^2
• Rotatable Bonds: 1