(3S,9R)-11-(4-methylbenzoyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione

• ChemBase ID: 321962
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: [C@H]12N(C(=O)[C@H]3N(C1=O)CCC3)CCN(C2)C(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)N1CCN2[C@H](C1)C(=O)N1[C@H](C2=O)CCC1
• InChI: InChI=1S/C18H21N3O3/c1-12-4-6-13(7-5-12)16(22)19-9-10-21-15(11-19)18(24)20-8-2-3-14(20)17(21)23/h4-7,14-15H,2-3,8-11H2,1H3/t14-,15+/m0/s1
• InChIKey: NKSOXAFILBPTLT-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,9R)-11-(4-methylbenzoyl)-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• IUPAC Traditional name: (3S,9R)-11-(4-methylbenzoyl)-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• Synonyms: (6aS,11aR)-2-(4-methylbenzoyl)octahydro-6H-pyrazino[1,2-a]pyrrolo[1,2-d]pyrazine-6,11(2H)-dione

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 17.334558
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.50810534
• LogD (pH = 7.4): 0.50810546
• Log P: 0.50810546
• Molar Refractivity: 88.465 cm^3
• Polarizability: 33.609097 Å^3
• Polar Surface Area: 60.93 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 1
• H Acceptors: 3
• H Donor: 0
• Log P: 1.39
• LOG S: -0.46
• Polar Surface Area: 60.93 Å^2