(3S,5R,9R)-11-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-5-hydroxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione

• ChemBase ID: 460927
• Molecular Formular: C17H25N5O3
• Molecular Mass: 347.4121
• Monoisotopic Mass: 347.19573969
• SMILES: N12C(=O)[C@@H]3N(C(=O)[C@@H]1C[C@H](C2)O)CCN(C3)Cc1c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)CN1CCN2[C@H](C1)C(=O)N1[C@H](C2=O)C[C@H](C1)O)C
• InChI: InChI=1S/C17H25N5O3/c1-3-20-8-12(11(2)18-20)7-19-4-5-21-15(10-19)17(25)22-9-13(23)6-14(22)16(21)24/h8,13-15,23H,3-7,9-10H2,1-2H3/t13-,14+,15-/m1/s1
• InChIKey: JXGQWNNJCADKDO-QLFBSQMISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R,9R)-11-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-5-hydroxy-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• IUPAC Traditional name: (3S,5R,9R)-11-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-5-hydroxy-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• Synonyms: (6aS,8R,11aR)-2-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-8-hydroxyoctahydro-6H-pyrazino[1,2-a]pyrrolo[1,2-d]pyrazine-6,11(2H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.795991
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.610044
• LogD (pH = 7.4): -1.6422
• Log P: -1.5935711
• Molar Refractivity: 102.6561 cm^3
• Polarizability: 35.201084 Å^3
• Polar Surface Area: 81.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.11
• LOG S: 0.64
• Polar Surface Area: 81.91 Å^2
• Rotatable Bonds: 2