2-ethyl-6-[(1R,2S,3S,4R,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

• ChemBase ID: 754875
• Molecular Formular: C17H21N3O
• Molecular Mass: 283.36814
• Monoisotopic Mass: 283.16846231
• SMILES: [C@H]1([C@@H]2[C@H]1[C@@H]1C[C@H]2CC1)C(=O)N1Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)[C@@H]1[C@@H]2[C@H]1[C@@H]1C[C@H]2CC1
• InChI: InChI=1S/C17H21N3O/c1-2-13-18-6-11-7-20(8-12(11)19-13)17(21)16-14-9-3-4-10(5-9)15(14)16/h6,9-10,14-16H,2-5,7-8H2,1H3/t9-,10+,14+,15-,16-
• InChIKey: XTOHDLROINIAEY-KURSZUGOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-6-[(1R,2S,3S,4R,5S)-tricyclo[3.2.1.0^2,^4]octane-3-carbonyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC Traditional name: 2-ethyl-6-[(1R,2S,3S,4R,5S)-tricyclo[3.2.1.0^2,^4]octane-3-carbonyl]-5H,7H-pyrrolo[3,4-d]pyrimidine
• Synonyms: 2-ethyl-6-[(1R*,2S*,3r,4R*,5S*)-tricyclo[3.2.1.0~2,4~]oct-3-ylcarbonyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 0
• Log P: 1.15
• LOG S: -2.25

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7916585
• LogD (pH = 7.4): 1.7917386
• Log P: 1.7917396
• Molar Refractivity: 79.4101 cm^3
• Polarizability: 30.691132 Å^3
• Polar Surface Area: 46.09 Å^2