ethyl 5-{[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]methyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate

• ChemBase ID: 838838
• Molecular Formular: C16H25N3O4
• Molecular Mass: 323.3874
• Monoisotopic Mass: 323.1845063
• SMILES: c1(c([nH]c(=O)[nH]1)CN1C[C@H]2[C@](CC1)(O)CCCC2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c(=O)[nH]c1CN1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C16H25N3O4/c1-2-23-14(20)13-12(17-15(21)18-13)10-19-8-7-16(22)6-4-3-5-11(16)9-19/h11,22H,2-10H2,1H3,(H2,17,18,21)/t11-,16-/m0/s1
• InChIKey: GULHVQDWNGKGAX-ZBEGNZNMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-{[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]methyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-{[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]methyl}-2-oxo-1,3-dihydroimidazole-4-carboxylate
• Synonyms: ethyl 5-{[(4aS*,8aS*)-4a-hydroxyoctahydroisoquinolin-2(1H)-yl]methyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.860472
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.1580288
• LogD (pH = 7.4): 0.25151968
• Log P: 0.33586565
• Molar Refractivity: 86.3589 cm^3
• Polarizability: 33.085426 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.64
• LOG S: -3.81
• Polar Surface Area: 98.42 Å^2
• Rotatable Bonds: 5