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

• ChemBase ID: 695137
• Molecular Formular: C17H22N6O2
• Molecular Mass: 342.39558
• Monoisotopic Mass: 342.18042397
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)C[C@H]2[C@H](N(C(=O)CC2)CCN)CC1
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C17H22N6O2/c18-6-8-23-15-5-7-22(10-12(15)2-4-16(23)24)17(25)11-1-3-13-14(9-11)20-21-19-13/h1,3,9,12,15H,2,4-8,10,18H2,(H,19,20,21)/t12-,15+/m0/s1
• InChIKey: QHKYUKGCGMTYFF-SWLSCSKDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.1606865
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.5928092
• LogD (pH = 7.4): -2.380844
• Log P: -1.767639
• Molar Refractivity: 93.2421 cm^3
• Polarizability: 36.30761 Å^3
• Polar Surface Area: 108.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.48
• LOG S: -2.6
• Polar Surface Area: 108.21 Å^2
• Rotatable Bonds: 3