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

• ChemBase ID: 518504
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: [C@H]12N(C(=O)[C@H]3N(C1=O)CCC3)CCN(C(=O)c1c3c(ccc1)cccc3)C2
• Canonical SMILES: O=C1[C@@H]2CCCN2C(=O)[C@@H]2N1CCN(C2)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C21H21N3O3/c25-19(16-8-3-6-14-5-1-2-7-15(14)16)22-11-12-24-18(13-22)21(27)23-10-4-9-17(23)20(24)26/h1-3,5-8,17-18H,4,9-13H2/t17-,18+/m0/s1
• InChIKey: BGCAYFOXIOHFJU-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.334545
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9841607
• LogD (pH = 7.4): 0.9841608
• Log P: 0.9841608
• Molar Refractivity: 99.874 cm^3
• Polarizability: 39.310444 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.06
• LOG S: -0.99
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 1