(4aR,8aS)-6-(2H-1,3-benzodioxole-5-carbonyl)-1-[2-(3-fluorophenyl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 367253
• Molecular Formular: C24H25FN2O4
• Molecular Mass: 424.4647032
• Monoisotopic Mass: 424.17983551
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)c3cc4c(OCO4)cc3)CC2)CCC1=O)CCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H25FN2O4/c25-19-3-1-2-16(12-19)8-11-27-20-9-10-26(14-18(20)5-7-23(27)28)24(29)17-4-6-21-22(13-17)31-15-30-21/h1-4,6,12-13,18,20H,5,7-11,14-15H2/t18-,20+/m1/s1
• InChIKey: BYDWSLFSQXUBGV-QUCCMNQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aS)-6-(2H-1,3-benzodioxole-5-carbonyl)-1-[2-(3-fluorophenyl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aR,8aS)-6-(2H-1,3-benzodioxole-5-carbonyl)-1-[2-(3-fluorophenyl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aR*,8aS*)-6-(1,3-benzodioxol-5-ylcarbonyl)-1-[2-(3-fluorophenyl)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5755727
• LogD (pH = 7.4): 2.5755732
• Log P: 2.5755732
• Molar Refractivity: 112.6431 cm^3
• Polarizability: 43.088696 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.65
• LOG S: -3.43
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 4