(4aS,8aR)-1-(3-aminopropyl)-2-oxo-N-(2-phenylethyl)-decahydro-1,6-naphthyridine-6-carboxamide

• ChemBase ID: 361142
• 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)CCCN
• Canonical SMILES: NCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C20H30N4O2/c21-11-4-13-24-18-10-14-23(15-17(18)7-8-19(24)25)20(26)22-12-9-16-5-2-1-3-6-16/h1-3,5-6,17-18H,4,7-15,21H2,(H,22,26)/t17-,18+/m0/s1
• InChIKey: FWZFDTSVROQIHZ-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.440006
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.89995
• LogD (pH = 7.4): -2.1756396
• Log P: 0.10856989
• Molar Refractivity: 102.3779 cm^3
• Polarizability: 39.731564 Å^3
• Polar Surface Area: 78.67 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: 1.73
• LOG S: -3.29
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 6