(4aS,8aR)-N-benzyl-1-[2-(methylamino)ethyl]-2-oxo-decahydro-1,6-naphthyridine-6-carboxamide

• ChemBase ID: 354946
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: N1([C@H]2[C@H](CN(C(=O)NCc3ccccc3)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)NCc1ccccc1
• InChI: InChI=1S/C19H28N4O2/c1-20-10-12-23-17-9-11-22(14-16(17)7-8-18(23)24)19(25)21-13-15-5-3-2-4-6-15/h2-6,16-17,20H,7-14H2,1H3,(H,21,25)/t16-,17+/m0/s1
• InChIKey: VDTUCIFDWMZZMD-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-N-benzyl-1-[2-(methylamino)ethyl]-2-oxo-decahydro-1,6-naphthyridine-6-carboxamide
• IUPAC Traditional name: (4aS,8aR)-N-benzyl-1-[2-(methylamino)ethyl]-2-oxo-hexahydro-3H-1,6-naphthyridine-6-carboxamide
• Synonyms: (4aS*,8aR*)-N-benzyl-1-[2-(methylamino)ethyl]-2-oxooctahydro-1,6-naphthyridine-6(2H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.184257
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.9881878
• LogD (pH = 7.4): -1.9368496
• Log P: 0.19252934
• Molar Refractivity: 97.5321 cm^3
• Polarizability: 37.889015 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.01
• LOG S: -2.57
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 5