1-[(4aR,8aS)-6-(3-phenylpropyl)-decahydro-1,6-naphthyridin-1-yl]propan-1-one

• ChemBase ID: 631893
• Molecular Formular: C20H30N2O
• Molecular Mass: 314.465
• Monoisotopic Mass: 314.23581359
• SMILES: N1([C@@H]2[C@@H](CN(CC2)CCCc2ccccc2)CCC1)C(=O)CC
• Canonical SMILES: CCC(=O)N1CCC[C@H]2[C@@H]1CCN(C2)CCCc1ccccc1
• InChI: InChI=1S/C20H30N2O/c1-2-20(23)22-14-7-11-18-16-21(15-12-19(18)22)13-6-10-17-8-4-3-5-9-17/h3-5,8-9,18-19H,2,6-7,10-16H2,1H3/t18-,19+/m1/s1
• InChIKey: GUPNHTXOXWMEFL-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aR,8aS)-6-(3-phenylpropyl)-decahydro-1,6-naphthyridin-1-yl]propan-1-one
• IUPAC Traditional name: 1-[(4aR,8aS)-6-(3-phenylpropyl)-octahydro-1,6-naphthyridin-1-yl]propan-1-one
• Synonyms: (4aR*,8aS*)-6-(3-phenylpropyl)-1-propionyldecahydro-1,6-naphthyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.34966847
• LogD (pH = 7.4): 0.87879276
• Log P: 3.052468
• Molar Refractivity: 95.5917 cm^3
• Polarizability: 37.331856 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.87
• LOG S: -3.13
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4