(4aS,8aR)-6-(1H-1,3-benzodiazole-5-carbonyl)-1-(2-methylpropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 652787
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3cc4nc[nH]c4cc3)CC2)CCC1=O)CC(C)C
• Canonical SMILES: CC(CN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc2c(c1)nc[nH]2)C
• InChI: InChI=1S/C20H26N4O2/c1-13(2)10-24-18-7-8-23(11-15(18)4-6-19(24)25)20(26)14-3-5-16-17(9-14)22-12-21-16/h3,5,9,12-13,15,18H,4,6-8,10-11H2,1-2H3,(H,21,22)/t15-,18+/m0/s1
• InChIKey: KHPIKYNMPHWSMX-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-(1H-1,3-benzodiazole-5-carbonyl)-1-(2-methylpropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-(1H-1,3-benzodiazole-5-carbonyl)-1-(2-methylpropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-(1H-benzimidazol-5-ylcarbonyl)-1-isobutyloctahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.748891
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2321
• LogD (pH = 7.4): 1.3256708
• Log P: 1.3270649
• Molar Refractivity: 99.9469 cm^3
• Polarizability: 39.326397 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.11
• LOG S: -2.73
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 3