(4aS,8aR)-6-(2,6-dimethyl-4-oxo-1,4-dihydropyridine-3-carbonyl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 859590
• Molecular Formular: C19H28N4O3
• Molecular Mass: 360.45062
• Monoisotopic Mass: 360.21614078
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCNC)CC2)c([nH]c(cc1=O)C)C
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1c(C)[nH]c(cc1=O)C
• InChI: InChI=1S/C19H28N4O3/c1-12-10-16(24)18(13(2)21-12)19(26)22-8-6-15-14(11-22)4-5-17(25)23(15)9-7-20-3/h10,14-15,20H,4-9,11H2,1-3H3,(H,21,24)/t14-,15+/m0/s1
• InChIKey: LYMKBVQIOORFTL-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-(2,6-dimethyl-4-oxo-1,4-dihydropyridine-3-carbonyl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-(2,6-dimethyl-4-oxo-1H-pyridine-3-carbonyl)-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-[(2,6-dimethyl-4-oxo-1,4-dihydropyridin-3-yl)carbonyl]-1-[2-(methylamino)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.785884
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.114295
• LogD (pH = 7.4): -3.062902
• Log P: -0.93358845
• Molar Refractivity: 102.0313 cm^3
• Polarizability: 38.2284 Å^3
• Polar Surface Area: 81.75 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: -0.95
• LOG S: -2.33
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 4