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

• ChemBase ID: 845375
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: N12C(=O)[C@@H]3N(C(=O)[C@@H]1C[C@H](C2)O)CCN(C3)Cc1cc(c(cc1)C)C
• Canonical SMILES: O[C@H]1CN2[C@@H](C1)C(=O)N1[C@@H](C2=O)CN(CC1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C19H25N3O3/c1-12-3-4-14(7-13(12)2)9-20-5-6-21-17(11-20)19(25)22-10-15(23)8-16(22)18(21)24/h3-4,7,15-17,23H,5-6,8-11H2,1-2H3/t15-,16+,17-/m1/s1
• InChIKey: LUMLOBPJLBNANT-IXDOHACOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R,9R)-11-[(3,4-dimethylphenyl)methyl]-5-hydroxy-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• IUPAC Traditional name: (3S,5R,9R)-11-[(3,4-dimethylphenyl)methyl]-5-hydroxy-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• Synonyms: (6aS,8R,11aR)-2-(3,4-dimethylbenzyl)-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): -1.126438
• LogD (pH = 7.4): 0.3271904
• Log P: 0.51723355
• Molar Refractivity: 94.495 cm^3
• Polarizability: 36.50266 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: 1.98
• LOG S: -0.02
• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 2