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

• ChemBase ID: 770036
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: N12C(=O)[C@@H]3N(C(=O)[C@@H]1C[C@H](C2)O)CCN(C3)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CCN2[C@H](C1)C(=O)N1[C@H](C2=O)C[C@H](C1)O
• InChI: InChI=1S/C18H23N3O4/c1-25-14-4-2-12(3-5-14)9-19-6-7-20-16(11-19)18(24)21-10-13(22)8-15(21)17(20)23/h2-5,13,15-16,22H,6-11H2,1H3/t13-,15+,16-/m1/s1
• InChIKey: QGGFQIRMYXIRRF-VNQPRFMTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.795991
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8980753
• LogD (pH = 7.4): -0.7474049
• Log P: -0.6672805
• Molar Refractivity: 90.8758 cm^3
• Polarizability: 35.518494 Å^3
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.95
• LOG S: 1.01
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 2