(4aS,8aR)-6-(2-hydroxyacetyl)-1-[2-(1H-imidazol-4-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 571750
• Molecular Formular: C15H22N4O3
• Molecular Mass: 306.36018
• Monoisotopic Mass: 306.16919058
• SMILES: N1([C@H]2[C@H](CN(C(=O)CO)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: OCC(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1c[nH]cn1
• InChI: InChI=1S/C15H22N4O3/c20-9-15(22)18-5-4-13-11(8-18)1-2-14(21)19(13)6-3-12-7-16-10-17-12/h7,10-11,13,20H,1-6,8-9H2,(H,16,17)/t11-,13+/m0/s1
• InChIKey: BWBNGIBRLUOQQO-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-(2-hydroxyacetyl)-1-[2-(1H-imidazol-4-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-(2-hydroxyacetyl)-1-[2-(1H-imidazol-4-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-glycoloyl-1-[2-(1H-imidazol-4-yl)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.989715
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7394502
• LogD (pH = 7.4): -2.0024369
• Log P: -1.9504312
• Molar Refractivity: 80.0685 cm^3
• Polarizability: 30.887589 Å^3
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.16
• LOG S: -1.75
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 4