(4aS,8aR)-6-[2-(1H-1,3-benzodiazol-1-yl)acetyl]-1-propyl-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 480344
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: n1(cnc2c1cccc2)CC(=O)N1C[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)Cn1cnc2c1cccc2
• InChI: InChI=1S/C20H26N4O2/c1-2-10-24-17-9-11-22(12-15(17)7-8-19(24)25)20(26)13-23-14-21-16-5-3-4-6-18(16)23/h3-6,14-15,17H,2,7-13H2,1H3/t15-,17+/m0/s1
• InChIKey: ALWUGUAYZUEQKP-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-[2-(1H-1,3-benzodiazol-1-yl)acetyl]-1-propyl-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-[2-(1,3-benzodiazol-1-yl)acetyl]-1-propyl-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-(1H-benzimidazol-1-ylacetyl)-1-propyloctahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 2.25
• LOG S: -3.71
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3

JChem

• LogD (pH = 5.5): 0.7307838
• LogD (pH = 7.4): 1.0007551
• Log P: 1.0061685
• Molar Refractivity: 99.2004 cm^3
• Polarizability: 39.541054 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0