N-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-4-methoxybenzamide

• ChemBase ID: 696126
• Molecular Formular: C18H21N3O4
• Molecular Mass: 343.37704
• Monoisotopic Mass: 343.15320617
• SMILES: N12C(=O)[C@H]3N(C(=O)[C@@H]1C[C@H](NC(=O)c1ccc(cc1)OC)C2)CCC3
• Canonical SMILES: COc1ccc(cc1)C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H]1N(C2=O)CCC1
• InChI: InChI=1S/C18H21N3O4/c1-25-13-6-4-11(5-7-13)16(22)19-12-9-15-18(24)20-8-2-3-14(20)17(23)21(15)10-12/h4-7,12,14-15H,2-3,8-10H2,1H3,(H,19,22)/t12-,14-,15-/m0/s1
• InChIKey: CEDIRLKZMZOUBS-QEJZJMRPSA-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]-4-methoxybenzamide
• IUPAC Traditional name: N-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.0^3,^7]dodecan-5-yl]-4-methoxybenzamide
• Synonyms: N-[(2S,5aS,10aS)-5,10-dioxooctahydro-1H,5H-dipyrrolo[1,2-a:1',2'-d]pyrazin-2-yl]-4-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.151566
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.26693672
• LogD (pH = 7.4): -0.26693648
• Log P: -0.26693648
• Molar Refractivity: 89.5259 cm^3
• Polarizability: 34.394157 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.97
• LOG S: -1.24
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 2