(4aS,8aR)-1-butyl-6-(2-propylpyridine-4-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 591952
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: N1(C(=O)c2cc(ncc2)CCC)C[C@H]2[C@H](N(C(=O)CC2)CCCC)CC1
• Canonical SMILES: CCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccnc(c1)CCC
• InChI: InChI=1S/C21H31N3O2/c1-3-5-12-24-19-10-13-23(15-17(19)7-8-20(24)25)21(26)16-9-11-22-18(14-16)6-4-2/h9,11,14,17,19H,3-8,10,12-13,15H2,1-2H3/t17-,19+/m0/s1
• InChIKey: NVBXKROJPWHNJG-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1698678
• LogD (pH = 7.4): 2.179086
• Log P: 2.1792047
• Molar Refractivity: 102.8283 cm^3
• Polarizability: 39.560436 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.39
• LOG S: -3.85
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 6