(1S,9S)-11-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 723977
• Molecular Formular: C21H20N4O3
• Molecular Mass: 376.4085
• Monoisotopic Mass: 376.15354052
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1C[C@H]2c3n(c(=O)ccc3)C[C@H](C1)C2
• Canonical SMILES: O=C(N1C[C@@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C21H20N4O3/c26-19-7-3-6-18-16-8-14(11-24(18)19)10-23(12-16)20(27)13-25-21(28)17-5-2-1-4-15(17)9-22-25/h1-7,9,14,16H,8,10-13H2/t14-,16-/m0/s1
• InChIKey: JAOXGWGHOPJTJT-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-11-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9S)-11-[2-(1-oxophthalazin-2-yl)acetyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• Synonyms: (1S,9S)-11-[(1-oxo-2(1H)-phthalazinyl)acetyl]-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.605817
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.24498264
• LogD (pH = 7.4): 0.24498267
• Log P: 0.24498269
• Molar Refractivity: 107.0093 cm^3
• Polarizability: 38.705685 Å^3
• Polar Surface Area: 73.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -1.38
• LOG S: -2.08
• Polar Surface Area: 77.2 Å^2
• Rotatable Bonds: 2