(4aS,8aR)-6-(1H-1,3-benzodiazol-2-ylmethyl)-1-(2-methylpropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 314341
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: N1([C@H]2[C@H](CN(Cc3nc4c([nH]3)cccc4)CC2)CCC1=O)CC(C)C
• Canonical SMILES: CC(CN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C20H28N4O/c1-14(2)11-24-18-9-10-23(12-15(18)7-8-20(24)25)13-19-21-16-5-3-4-6-17(16)22-19/h3-6,14-15,18H,7-13H2,1-2H3,(H,21,22)/t15-,18+/m0/s1
• InChIKey: CGPPVCVVFAFLIN-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-(1H-1,3-benzodiazol-2-ylmethyl)-1-(2-methylpropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-(1H-1,3-benzodiazol-2-ylmethyl)-1-(2-methylpropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-(1H-benzimidazol-2-ylmethyl)-1-isobutyloctahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480468
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.087208934
• LogD (pH = 7.4): 1.7073947
• Log P: 2.0436356
• Molar Refractivity: 98.9448 cm^3
• Polarizability: 39.879852 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.22
• LOG S: -4.43
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4