(3S,5R,9R)-11-[(3-fluoro-4-methylphenyl)methyl]-5-hydroxy-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione

• ChemBase ID: 350805
• Molecular Formular: C18H22FN3O3
• Molecular Mass: 347.3839832
• Monoisotopic Mass: 347.1645198
• SMILES: N12C(=O)[C@@H]3N(C(=O)[C@@H]1C[C@H](C2)O)CCN(C3)Cc1cc(c(cc1)C)F
• Canonical SMILES: O[C@H]1CN2[C@@H](C1)C(=O)N1[C@@H](C2=O)CN(CC1)Cc1ccc(c(c1)F)C
• InChI: InChI=1S/C18H22FN3O3/c1-11-2-3-12(6-14(11)19)8-20-4-5-21-16(10-20)18(25)22-9-13(23)7-15(22)17(21)24/h2-3,6,13,15-16,23H,4-5,7-10H2,1H3/t13-,15+,16-/m1/s1
• InChIKey: JKIWSFZTVUGCPH-VNQPRFMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R,9R)-11-[(3-fluoro-4-methylphenyl)methyl]-5-hydroxy-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• IUPAC Traditional name: (3S,5R,9R)-11-[(3-fluoro-4-methylphenyl)methyl]-5-hydroxy-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• Synonyms: (6aS,8R,11aR)-2-(3-fluoro-4-methylbenzyl)-8-hydroxyoctahydro-6H-pyrazino[1,2-a]pyrrolo[1,2-d]pyrazine-6,11(2H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.795991
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.81092864
• LogD (pH = 7.4): 0.10440828
• Log P: 0.1465141
• Molar Refractivity: 89.6702 cm^3
• Polarizability: 34.461323 Å^3
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.67
• LOG S: 0.09
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 2