(3S,5S,9R)-5-{[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]amino}-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione

• ChemBase ID: 433787
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: N12C(=O)[C@@H]3N(C(=O)[C@@H]1C[C@@H](C2)NCc1c(nn(c1)C)c1ccccc1)CCC3
• Canonical SMILES: Cn1nc(c(c1)CN[C@H]1C[C@@H]2N(C1)C(=O)[C@@H]1N(C2=O)CCC1)c1ccccc1
• InChI: InChI=1S/C21H25N5O2/c1-24-12-15(19(23-24)14-6-3-2-4-7-14)11-22-16-10-18-21(28)25-9-5-8-17(25)20(27)26(18)13-16/h2-4,6-7,12,16-18,22H,5,8-11,13H2,1H3/t16-,17+,18-/m0/s1
• InChIKey: KUJYRWHMVLXSKD-KSZLIROESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5S,9R)-5-{[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]amino}-1,7-diazatricyclo[7.3.0.0^3,^7]dodecane-2,8-dione
• IUPAC Traditional name: (3S,5S,9R)-5-{[(1-methyl-3-phenylpyrazol-4-yl)methyl]amino}-1,7-diazatricyclo[7.3.0.0^3,^7]dodecane-2,8-dione
• Synonyms: (2S,5aR,10aS)-2-{[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]amino}octahydro-5H,10H-dipyrrolo[1,2-a:1',2'-d]pyrazine-5,10-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.172134
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1077228
• LogD (pH = 7.4): -0.52428883
• Log P: 0.835703
• Molar Refractivity: 116.0032 cm^3
• Polarizability: 41.853996 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.3
• LOG S: -1.93
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 4