2-[(4aS,8aR)-6-[(4-chlorophenyl)methyl]-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-1-yl]acetamide

• ChemBase ID: 517946
• Molecular Formular: C18H26ClN3O2
• Molecular Mass: 351.87094
• Monoisotopic Mass: 351.17135477
• SMILES: [C@@]12([C@H](N(CC(=O)N)CCC2)CCN(C1)Cc1ccc(Cl)cc1)CO
• Canonical SMILES: OC[C@@]12CCCN([C@@H]2CCN(C1)Cc1ccc(cc1)Cl)CC(=O)N
• InChI: InChI=1S/C18H26ClN3O2/c19-15-4-2-14(3-5-15)10-21-9-6-16-18(12-21,13-23)7-1-8-22(16)11-17(20)24/h2-5,16,23H,1,6-13H2,(H2,20,24)/t16-,18-/m1/s1
• InChIKey: WSQNNJLXAGPJRI-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4aS,8aR)-6-[(4-chlorophenyl)methyl]-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-1-yl]acetamide
• IUPAC Traditional name: 2-[(4aS,8aR)-6-[(4-chlorophenyl)methyl]-4a-(hydroxymethyl)-hexahydro-2H-1,6-naphthyridin-1-yl]acetamide
• Synonyms: 2-[(4aS*,8aR*)-6-(4-chlorobenzyl)-4a-(hydroxymethyl)octahydro-1,6-naphthyridin-1(2H)-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.990576
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4659343
• LogD (pH = 7.4): -0.18218914
• Log P: 0.8784739
• Molar Refractivity: 96.1668 cm^3
• Polarizability: 37.71593 Å^3
• Polar Surface Area: 69.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.19
• LOG S: -2.78
• Polar Surface Area: 69.8 Å^2
• Rotatable Bonds: 5