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

• ChemBase ID: 769995
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: N1([C@H]2[C@H](CN(C(=O)NCCc3ccccc3)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C20H30N4O2/c1-21-12-14-24-18-10-13-23(15-17(18)7-8-19(24)25)20(26)22-11-9-16-5-3-2-4-6-16/h2-6,17-18,21H,7-15H2,1H3,(H,22,26)/t17-,18+/m0/s1
• InChIKey: STSVSLOFJYQWLW-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.395281
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6995268
• LogD (pH = 7.4): -1.6481885
• Log P: 0.48119053
• Molar Refractivity: 102.2871 cm^3
• Polarizability: 39.731564 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.75
• LOG S: -3.31
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 6