(3S,5R,9R)-5-hydroxy-11-(naphthalene-2-carbonyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione

• ChemBase ID: 542958
• Molecular Formular: C21H21N3O4
• Molecular Mass: 379.40914
• Monoisotopic Mass: 379.15320617
• SMILES: [C@H]12N(C(=O)[C@H]3N(C1=O)C[C@@H](C3)O)CCN(C(=O)c1cc3c(cc1)cccc3)C2
• Canonical SMILES: O[C@H]1CN2[C@@H](C1)C(=O)N1[C@@H](C2=O)CN(CC1)C(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H21N3O4/c25-16-10-17-20(27)23-8-7-22(12-18(23)21(28)24(17)11-16)19(26)15-6-5-13-3-1-2-4-14(13)9-15/h1-6,9,16-18,25H,7-8,10-12H2/t16-,17+,18-/m1/s1
• InChIKey: WQIXBPUETKQITB-FGTMMUONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R,9R)-5-hydroxy-11-(naphthalene-2-carbonyl)-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• IUPAC Traditional name: (3S,5R,9R)-5-hydroxy-11-(naphthalene-2-carbonyl)-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• Synonyms: (6aS,8R,11aR)-8-hydroxy-2-(2-naphthoyl)octahydro-6H-pyrazino[1,2-a]pyrrolo[1,2-d]pyrazine-6,11(2H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.795375
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.16353689
• LogD (pH = 7.4): -0.16353683
• Log P: -0.1635368
• Molar Refractivity: 101.1919 cm^3
• Polarizability: 39.938446 Å^3
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.09
• LOG S: -1.57
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 1