2-[(4aS,8aR)-1-(3-aminopropyl)-2-oxo-decahydro-1,6-naphthyridine-6-carbonyl]benzonitrile

• ChemBase ID: 712854
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: N1(C(=O)c2c(C#N)cccc2)C[C@H]2[C@H](N(C(=O)CC2)CCCN)CC1
• Canonical SMILES: NCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccccc1C#N
• InChI: InChI=1S/C19H24N4O2/c20-9-3-10-23-17-8-11-22(13-15(17)6-7-18(23)24)19(25)16-5-2-1-4-14(16)12-21/h1-2,4-5,15,17H,3,6-11,13,20H2/t15-,17+/m0/s1
• InChIKey: UUBWXADHDDKFHG-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0929441
• LogD (pH = 7.4): -2.368634
• Log P: -0.08442434
• Molar Refractivity: 95.829 cm^3
• Polarizability: 36.53393 Å^3
• Polar Surface Area: 90.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.62
• LOG S: -2.73
• Polar Surface Area: 90.43 Å^2
• Rotatable Bonds: 4