(4aS,8aR)-6-{5-amino-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl}-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 603885
• Molecular Formular: C16H24N8O
• Molecular Mass: 344.41476
• Monoisotopic Mass: 344.20730743
• SMILES: n1c(cc2n(c1N)cnn2)N1C[C@H]2[C@H](N(C(=O)CC2)CCNC)CC1
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1nc(N)n2c(c1)nnc2
• InChI: InChI=1S/C16H24N8O/c1-18-5-7-23-12-4-6-22(9-11(12)2-3-15(23)25)13-8-14-21-19-10-24(14)16(17)20-13/h8,10-12,18H,2-7,9H2,1H3,(H2,17,20)/t11-,12+/m0/s1
• InChIKey: KTHJHLAOKHCQJB-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-{5-amino-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl}-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-{5-amino-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl}-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-(5-amino[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)-1-[2-(methylamino)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -5.9917283
• LogD (pH = 7.4): -3.9020915
• Log P: -1.680569
• Molar Refractivity: 98.3512 cm^3
• Polarizability: 35.375664 Å^3
• Polar Surface Area: 104.68 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: -1.68
• LOG S: -1.59
• Polar Surface Area: 104.68 Å^2
• Rotatable Bonds: 4