(4aR,8aS)-6-(propan-2-yl)-1-(pyridin-3-ylmethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 639541
• Molecular Formular: C17H25N3O
• Molecular Mass: 287.3999
• Monoisotopic Mass: 287.19976244
• SMILES: N1([C@@H]2[C@@H](CN(CC2)C(C)C)CCC1=O)Cc1cnccc1
• Canonical SMILES: O=C1CC[C@H]2[C@@H](N1Cc1cccnc1)CCN(C2)C(C)C
• InChI: InChI=1S/C17H25N3O/c1-13(2)19-9-7-16-15(12-19)5-6-17(21)20(16)11-14-4-3-8-18-10-14/h3-4,8,10,13,15-16H,5-7,9,11-12H2,1-2H3/t15-,16+/m1/s1
• InChIKey: DPAJQWXSSXPMHR-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aS)-6-(propan-2-yl)-1-(pyridin-3-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aR,8aS)-6-isopropyl-1-(pyridin-3-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aR*,8aS*)-6-isopropyl-1-(3-pyridinylmethyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.4506311
• LogD (pH = 7.4): -1.0920528
• Log P: 0.99561846
• Molar Refractivity: 83.9736 cm^3
• Polarizability: 32.803116 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.93
• LOG S: -0.51
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2