2-[(4aS,8aR)-2-oxo-1-propyl-decahydro-1,6-naphthyridine-6-carbonyl]benzonitrile

• ChemBase ID: 843996
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: N1(C(=O)c2c(C#N)cccc2)C[C@H]2[C@H](N(C(=O)CC2)CCC)CC1
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccccc1C#N
• InChI: InChI=1S/C19H23N3O2/c1-2-10-22-17-9-11-21(13-15(17)7-8-18(22)23)19(24)16-6-4-3-5-14(16)12-20/h3-6,15,17H,2,7-11,13H2,1H3/t15-,17+/m0/s1
• InChIKey: YDSXNEUTCLTKEA-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4aS,8aR)-2-oxo-1-propyl-decahydro-1,6-naphthyridine-6-carbonyl]benzonitrile
• IUPAC Traditional name: 2-[(4aS,8aR)-2-oxo-1-propyl-hexahydro-3H-1,6-naphthyridine-6-carbonyl]benzonitrile
• Synonyms: 2-{[(4aS*,8aR*)-2-oxo-1-propyloctahydro-1,6-naphthyridin-6(2H)-yl]carbonyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5319296
• LogD (pH = 7.4): 1.5319301
• Log P: 1.5319301
• Molar Refractivity: 92.2864 cm^3
• Polarizability: 35.005405 Å^3
• Polar Surface Area: 64.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.8
• LOG S: -2.52
• Polar Surface Area: 64.41 Å^2
• Rotatable Bonds: 3