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

• ChemBase ID: 753278
• Molecular Formular: C18H24N6O2
• Molecular Mass: 356.42216
• Monoisotopic Mass: 356.19607404
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3cc4nn[nH]c4cc3)CC2)CCC1=O)CCCN
• Canonical SMILES: NCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C18H24N6O2/c19-7-1-8-24-16-6-9-23(11-13(16)3-5-17(24)25)18(26)12-2-4-14-15(10-12)21-22-20-14/h2,4,10,13,16H,1,3,5-9,11,19H2,(H,20,21,22)/t13-,16+/m0/s1
• InChIKey: KXBDEJIIANHRAF-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(3-aminopropyl)-6-(1H-1,2,3-benzotriazole-5-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(3-aminopropyl)-6-(1H-1,2,3-benzotriazole-5-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(3-aminopropyl)-6-(1H-1,2,3-benzotriazol-5-ylcarbonyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.195284
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.597744
• LogD (pH = 7.4): -2.6912627
• Log P: -1.9649795
• Molar Refractivity: 98.1075 cm^3
• Polarizability: 38.14587 Å^3
• Polar Surface Area: 108.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.26
• LOG S: -2.89
• Polar Surface Area: 108.21 Å^2
• Rotatable Bonds: 4