(4aS,8aR)-6-(2-aminopyridine-4-carbonyl)-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 745007
• Molecular Formular: C18H26N4O3
• Molecular Mass: 346.42404
• Monoisotopic Mass: 346.20049071
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3cc(ncc3)N)CC2)CCC1=O)CCCOC
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccnc(c1)N
• InChI: InChI=1S/C18H26N4O3/c1-25-10-2-8-22-15-6-9-21(12-14(15)3-4-17(22)23)18(24)13-5-7-20-16(19)11-13/h5,7,11,14-15H,2-4,6,8-10,12H2,1H3,(H2,19,20)/t14-,15+/m0/s1
• InChIKey: ZCPDTDHGLPSNNH-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-(2-aminopyridine-4-carbonyl)-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-(2-aminopyridine-4-carbonyl)-1-(3-methoxypropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-(2-aminoisonicotinoyl)-1-(3-methoxypropyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7641431
• LogD (pH = 7.4): -0.64443326
• Log P: -0.64265305
• Molar Refractivity: 96.0581 cm^3
• Polarizability: 35.98459 Å^3
• Polar Surface Area: 88.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.3
• LOG S: -2.78
• Polar Surface Area: 88.76 Å^2
• Rotatable Bonds: 5