(4aS,8aR)-6-(2-aminoacetyl)-1-[2-(pyridin-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 631400
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: N1([C@H]2[C@H](CN(C(=O)CN)CC2)CCC1=O)CCc1ncccc1
• Canonical SMILES: NCC(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1ccccn1
• InChI: InChI=1S/C17H24N4O2/c18-11-17(23)20-9-7-15-13(12-20)4-5-16(22)21(15)10-6-14-3-1-2-8-19-14/h1-3,8,13,15H,4-7,9-12,18H2/t13-,15+/m0/s1
• InChIKey: ZSTZKHKLJJQQPZ-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-(2-aminoacetyl)-1-[2-(pyridin-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-(2-aminoacetyl)-1-[2-(pyridin-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-glycyl-1-(2-pyridin-2-ylethyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.6884122
• LogD (pH = 7.4): -1.9609402
• Log P: -1.1565154
• Molar Refractivity: 86.6143 cm^3
• Polarizability: 34.021088 Å^3
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.22
• LOG S: -1.33
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 4