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

• ChemBase ID: 697746
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: N1(C(=O)c2cc3nc[nH]c3cc2)C[C@H]2[C@H](N(C(=O)CC2)CCC)CC1
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C19H24N4O2/c1-2-8-23-17-7-9-22(11-14(17)4-6-18(23)24)19(25)13-3-5-15-16(10-13)21-12-20-15/h3,5,10,12,14,17H,2,4,6-9,11H2,1H3,(H,20,21)/t14-,17+/m0/s1
• InChIKey: ZLTYRIUZNVOJKF-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.748891
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8671275
• LogD (pH = 7.4): 0.96069807
• Log P: 0.9620921
• Molar Refractivity: 95.4753 cm^3
• Polarizability: 37.484806 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: 0.76
• LOG S: -2.33
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 3