N-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]benzamide

• ChemBase ID: 642077
• Molecular Formular: C17H19N3O3
• Molecular Mass: 313.35106
• Monoisotopic Mass: 313.14264148
• SMILES: N12C(=O)[C@H]3N(C(=O)[C@@H]1C[C@H](NC(=O)c1ccccc1)C2)CCC3
• Canonical SMILES: O=C(c1ccccc1)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H]1N(C2=O)CCC1
• InChI: InChI=1S/C17H19N3O3/c21-15(11-5-2-1-3-6-11)18-12-9-14-17(23)19-8-4-7-13(19)16(22)20(14)10-12/h1-3,5-6,12-14H,4,7-10H2,(H,18,21)/t12-,13-,14-/m0/s1
• InChIKey: MVSLMVOJNRAMEK-IHRRRGAJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.0^3,^7]dodecan-5-yl]benzamide
• IUPAC Traditional name: N-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.0^3,^7]dodecan-5-yl]benzamide
• Synonyms: N-[(2S,5aS,10aS)-5,10-dioxooctahydro-1H,5H-dipyrrolo[1,2-a:1',2'-d]pyrazin-2-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.079234
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.1092654
• LogD (pH = 7.4): -0.109265216
• Log P: -0.10926521
• Molar Refractivity: 83.0627 cm^3
• Polarizability: 31.850813 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.77
• LOG S: -1.38
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2