6-[(4aS,8aR)-1-[2-(methylamino)ethyl]-2-oxo-decahydro-1,6-naphthyridin-6-yl]-N-ethylpyridine-3-carboxamide

• ChemBase ID: 466786
• Molecular Formular: C19H29N5O2
• Molecular Mass: 359.46586
• Monoisotopic Mass: 359.23212519
• SMILES: N1([C@H]2[C@H](CN(c3ncc(C(=O)NCC)cc3)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1ccc(cn1)C(=O)NCC
• InChI: InChI=1S/C19H29N5O2/c1-3-21-19(26)14-4-6-17(22-12-14)23-10-8-16-15(13-23)5-7-18(25)24(16)11-9-20-2/h4,6,12,15-16,20H,3,5,7-11,13H2,1-2H3,(H,21,26)/t15-,16+/m0/s1
• InChIKey: BMDWFOMTPRTDDO-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.619337
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.2196424
• LogD (pH = 7.4): -2.0805688
• Log P: 0.05006098
• Molar Refractivity: 102.4537 cm^3
• Polarizability: 38.632507 Å^3
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.65
• LOG S: -2.38
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 6