(4aR,8aS)-6-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-1-(pyridin-2-ylmethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 318428
• Molecular Formular: C23H25N3O4
• Molecular Mass: 407.4623
• Monoisotopic Mass: 407.1845063
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)Cc3cc4c(OCO4)cc3)CC2)CCC1=O)Cc1ncccc1
• Canonical SMILES: O=C(N1CC[C@H]2[C@@H](C1)CCC(=O)N2Cc1ccccn1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H25N3O4/c27-22-7-5-17-13-25(10-8-19(17)26(22)14-18-3-1-2-9-24-18)23(28)12-16-4-6-20-21(11-16)30-15-29-20/h1-4,6,9,11,17,19H,5,7-8,10,12-15H2/t17-,19+/m1/s1
• InChIKey: BYFLQTRDNRJSLZ-MJGOQNOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aS)-6-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-1-(pyridin-2-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aR,8aS)-6-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-1-(pyridin-2-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aR*,8aS*)-6-(1,3-benzodioxol-5-ylacetyl)-1-(2-pyridinylmethyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.9705012
• LogD (pH = 7.4): 0.9879476
• Log P: 0.988175
• Molar Refractivity: 109.044 cm^3
• Polarizability: 42.71904 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.13
• LOG S: -1.66
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 4