(3S,9R)-11-(2-methoxybenzoyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione

• ChemBase ID: 637545
• Molecular Formular: C18H21N3O4
• Molecular Mass: 343.37704
• Monoisotopic Mass: 343.15320617
• SMILES: [C@H]12N(C(=O)[C@H]3N(C1=O)CCC3)CCN(C(=O)c1c(OC)cccc1)C2
• Canonical SMILES: COc1ccccc1C(=O)N1CCN2[C@H](C1)C(=O)N1[C@H](C2=O)CCC1
• InChI: InChI=1S/C18H21N3O4/c1-25-15-7-3-2-5-12(15)16(22)19-9-10-21-14(11-19)18(24)20-8-4-6-13(20)17(21)23/h2-3,5,7,13-14H,4,6,8-11H2,1H3/t13-,14+/m0/s1
• InChIKey: ZAQMJTRUVJBJNP-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,9R)-11-(2-methoxybenzoyl)-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• IUPAC Traditional name: (3S,9R)-11-(2-methoxybenzoyl)-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• Synonyms: (6aS,11aR)-2-(2-methoxybenzoyl)octahydro-6H-pyrazino[1,2-a]pyrrolo[1,2-d]pyrazine-6,11(2H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.334505
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.16298726
• LogD (pH = 7.4): -0.16298722
• Log P: -0.16298722
• Molar Refractivity: 89.887 cm^3
• Polarizability: 34.39655 Å^3
• Polar Surface Area: 70.16 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: 1.11
• LOG S: 0.25
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 1