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

• ChemBase ID: 699890
• Molecular Formular: C19H28N4O4
• Molecular Mass: 376.45002
• Monoisotopic Mass: 376.2110554
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCNC)CC2)c(nc(cc1)OC)OC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc(nc1OC)OC
• InChI: InChI=1S/C19H28N4O4/c1-20-9-11-23-15-8-10-22(12-13(15)4-7-17(23)24)19(25)14-5-6-16(26-2)21-18(14)27-3/h5-6,13,15,20H,4,7-12H2,1-3H3/t13-,15+/m0/s1
• InChIKey: RJCCWJVFXGNMLM-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.09272
• LogD (pH = 7.4): -2.041379
• Log P: 0.08800023
• Molar Refractivity: 101.4131 cm^3
• Polarizability: 38.893505 Å^3
• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.07
• LOG S: -2.86
• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 6