(4aS,8aR)-6-(3-chlorobenzoyl)-1-propyl-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 521434
• Molecular Formular: C18H23ClN2O2
• Molecular Mass: 334.84042
• Monoisotopic Mass: 334.14480567
• SMILES: N1(C(=O)c2cc(Cl)ccc2)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)c1cccc(c1)Cl
• InChI: InChI=1S/C18H23ClN2O2/c1-2-9-21-16-8-10-20(12-14(16)6-7-17(21)22)18(23)13-4-3-5-15(19)11-13/h3-5,11,14,16H,2,6-10,12H2,1H3/t14-,16+/m0/s1
• InChIKey: QCDDIEYORABDJR-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-(3-chlorobenzoyl)-1-propyl-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-(3-chlorobenzoyl)-1-propyl-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-(3-chlorobenzoyl)-1-propyloctahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.279878
• LogD (pH = 7.4): 2.2798786
• Log P: 2.2798786
• Molar Refractivity: 91.3696 cm^3
• Polarizability: 35.051064 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.39
• LOG S: -3.68
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3